N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 535204
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O/c1-2-21-9-10-23(26-21)24(29)28(18-20-6-5-13-25-16-20)17-19-11-14-27(15-12-19)22-7-3-4-8-22/h5-6,9-10,13,16,19,22,26H,2-4,7-8,11-12,14-15,17-18H2,1H3
• InChIKey: YEPUBIFPJVVKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.857846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18470934
• LogD (pH = 7.4): 0.84052825
• Log P: 3.3421166
• 摩尔折射率: 118.3778 cm^3
• 极化性: 45.34381 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7