N-(3,4-dimethoxyphenyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase ID: 759945
• Molecular Formular: C30H41F3N4O3
• Molecular Mass: 562.6667496
• Monoisotopic Mass: 562.31307585
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)Nc1cc(c(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C30H41F3N4O3/c1-21(2)37-13-12-26(36-16-14-35(15-17-36)25-7-5-6-23(18-25)30(31,32)33)22(20-37)8-11-29(38)34-24-9-10-27(39-3)28(19-24)40-4/h5-7,9-10,18-19,21-22,26H,8,11-17,20H2,1-4H3,(H,34,38)/t22-,26+/m0/s1
• InChIKey: QHASZSQMIXDXCM-BKMJKUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• Synonyms: N-(3,4-dimethoxyphenyl)-3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.319965
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.08039101
• LogD (pH = 7.4): 2.5476792
• Log P: 4.7736254
• Molar Refractivity: 153.6164 cm^3
• Polarizability: 57.482933 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -5.63
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6