4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 568023
• 分子式: C28H31N5O
• 平均质量: 453.57864
• 单一同位素质量: 453.25286064
• SMILES: n1(ccc2c1cccc2)CCNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C28H31N5O/c34-28(31-21-22-4-3-14-29-20-22)24-7-9-26(10-8-24)32-17-12-25(13-18-32)30-15-19-33-16-11-23-5-1-2-6-27(23)33/h1-11,14,16,20,25,30H,12-13,15,17-19,21H2,(H,31,34)
• InChIKey: JXNYDJBAWUKDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[2-(indol-1-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-{[2-(1H-indol-1-yl)ethyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13111806
• LogD (pH = 7.4): 0.7824358
• Log P: 3.4303238
• 摩尔折射率: 137.146 cm^3
• 极化性: 53.286274 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -6.68
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8