N-cyclopentyl-4-(4-{[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 757414
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCc3cc4c(N(CC4)C)cc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)CCN2C)NC1CCCC1
• InChI: InChI=1S/C27H36N4O/c1-30-15-12-22-18-20(6-11-26(22)30)19-28-23-13-16-31(17-14-23)25-9-7-21(8-10-25)27(32)29-24-4-2-3-5-24/h6-11,18,23-24,28H,2-5,12-17,19H2,1H3,(H,29,32)
• InChIKey: DDRPJQIDLJYRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[(1-methyl-2,3-dihydroindol-5-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8082834
• LogD (pH = 7.4): 1.6253803
• Log P: 4.0264716
• 摩尔折射率: 133.3821 cm^3
• 极化性: 50.086803 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.49
• LOG S: -5.64
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6