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

• ChemBase ID: 387205
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N(Cc3cc(c(cc3)OC)OC)C)CC2)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C1CCN(CC1)c1cccc(c1)NC(=O)c1ccccc1OC)C
• InChI: InChI=1S/C29H35N3O4/c1-31(20-21-12-13-27(35-3)28(18-21)36-4)23-14-16-32(17-15-23)24-9-7-8-22(19-24)30-29(33)25-10-5-6-11-26(25)34-2/h5-13,18-19,23H,14-17,20H2,1-4H3,(H,30,33)
• InChIKey: VNBOQNMDMNXHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982447
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1562737
• LogD (pH = 7.4): 2.6405942
• Log P: 4.45144
• Molar Refractivity: 145.4734 cm^3
• Polarizability: 54.913757 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.45
• LOG S: -5.28
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6