N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide

• ChemBase ID: 348401
• Molecular Formular: C31H45FN4O3
• Molecular Mass: 540.7124032
• Monoisotopic Mass: 540.34756954
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)NCc2cc(c(cc2)OC)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)c2ccccc2F)CC(C)C)ccc1OC
• InChI: InChI=1S/C31H45FN4O3/c1-23(2)21-34-14-13-27(35-15-17-36(18-16-35)28-8-6-5-7-26(28)32)25(22-34)10-12-31(37)33-20-24-9-11-29(38-3)30(19-24)39-4/h5-9,11,19,23,25,27H,10,12-18,20-22H2,1-4H3,(H,33,37)/t25-,27+/m0/s1
• InChIKey: VSMZHLYQTZXPCW-AHKZPQOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-dimethoxybenzyl)-3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-isobutyl-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.629284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2462094
• LogD (pH = 7.4): 1.7275876
• Log P: 4.216304
• Molar Refractivity: 155.4901 cm^3
• Polarizability: 59.859383 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -4.59
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8