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

• ChemBase编号: 779892
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)c[nH]cc1
• Canonical SMILES: O=C(c1c[nH]cc1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H38N4O/c28-23(21-10-11-24-17-21)27(16-15-25-12-4-1-5-13-25)19-20-7-6-14-26(18-20)22-8-2-3-9-22/h10-11,17,20,22,24H,1-9,12-16,18-19H2
• InChIKey: YWYKKISNHBEOIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0625782
• LogD (pH = 7.4): -0.21401368
• Log P: 3.1037984
• 摩尔折射率: 116.4332 cm^3
• 极化性: 44.893867 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: 2.71
• LOG S: -4.33
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 7