N-[4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase ID: 561416
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(NCc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(CNC2CCN(CC2)c2ccc(cc2)NC(=O)CCc2ccccc2)cccc1OC
• InChI: InChI=1S/C29H35N3O3/c1-34-27-10-6-9-23(29(27)35-2)21-30-24-17-19-32(20-18-24)26-14-12-25(13-15-26)31-28(33)16-11-22-7-4-3-5-8-22/h3-10,12-15,24,30H,11,16-21H2,1-2H3,(H,31,33)
• InChIKey: MVDDLORMUAXFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC Traditional name: N-[4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• Synonyms: N-(4-{4-[(2,3-dimethoxybenzyl)amino]-1-piperidinyl}phenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5830737
• LogD (pH = 7.4): 3.021602
• Log P: 4.6507974
• Molar Refractivity: 142.3679 cm^3
• Polarizability: 54.271473 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.46
• LOG S: -6.12
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8