N-cyclopentyl-4-(4-{[(3,4,5-trimethoxyphenyl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 464519
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCc3cc(c(c(c3)OC)OC)OC)CC2)cc1
• Canonical SMILES: COc1cc(CNC2CCN(CC2)c2ccc(cc2)C(=O)NC2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C27H37N3O4/c1-32-24-16-19(17-25(33-2)26(24)34-3)18-28-21-12-14-30(15-13-21)23-10-8-20(9-11-23)27(31)29-22-6-4-5-7-22/h8-11,16-17,21-22,28H,4-7,12-15,18H2,1-3H3,(H,29,31)
• InChIKey: HDYXOXHFBSBGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-(4-{[(3,4,5-trimethoxyphenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-cyclopentyl-4-(4-{[(3,4,5-trimethoxyphenyl)methyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-cyclopentyl-4-{4-[(3,4,5-trimethoxybenzyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793376
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.25335345
• LogD (pH = 7.4): 1.446216
• Log P: 3.4055254
• Molar Refractivity: 135.0335 cm^3
• Polarizability: 51.77145 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.37
• LOG S: -5.93
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 6