N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-methyl-N-[2-(piperidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 320834
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H40N4O/c1-20-23(11-12-25-20)24(29)28(17-16-26-13-5-2-6-14-26)19-21-8-7-15-27(18-21)22-9-3-4-10-22/h11-12,21-22,25H,2-10,13-19H2,1H3
• InChIKey: TZCPLURRPIHZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.019458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.873248
• LogD (pH = 7.4): -0.031785954
• Log P: 3.3033597
• 摩尔折射率: 121.5829 cm^3
• 极化性: 46.65928 Å^3
• 极化表面积: 42.58 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: 3.17
• LOG S: -4.83
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 7