N-[4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase ID: 675410
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(NCc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(CNC2CCN(CC2)c2ccc(cc2)NC(=O)CCc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C29H35N3O3/c1-34-27-18-23(19-28(20-27)35-2)21-30-24-14-16-32(17-15-24)26-11-9-25(10-12-26)31-29(33)13-8-22-6-4-3-5-7-22/h3-7,9-12,18-20,24,30H,8,13-17,21H2,1-2H3,(H,31,33)
• InChIKey: OOMIZSYLQJSLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC Traditional name: N-[4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• Synonyms: N-(4-{4-[(3,5-dimethoxybenzyl)amino]-1-piperidinyl}phenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4822944
• LogD (pH = 7.4): 2.6343188
• Log P: 4.6507974
• Molar Refractivity: 142.3679 cm^3
• Polarizability: 54.269722 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: 4.81
• LOG S: -6.47
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8