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

• ChemBase编号: 464519
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[(3,4,5-trimethoxyphenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[(3,4,5-trimethoxyphenyl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-{4-[(3,4,5-trimethoxybenzyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25335345
• LogD (pH = 7.4): 1.446216
• Log P: 3.4055254
• 摩尔折射率: 135.0335 cm^3
• 极化性: 51.77145 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -5.93
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6