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

• ChemBase编号: 361946
• 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)n(ccc1)C
• Canonical SMILES: Cn1cccc1C(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H40N4O/c1-25-13-8-12-23(25)24(29)28(18-17-26-14-5-2-6-15-26)20-21-9-7-16-27(19-21)22-10-3-4-11-22/h8,12-13,21-22H,2-7,9-11,14-20H2,1H3
• InChIKey: VSFHVPXWODAIKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8778746
• LogD (pH = 7.4): -0.069259115
• Log P: 3.2474756
• 摩尔折射率: 121.2074 cm^3
• 极化性: 46.655926 Å^3
• 极化表面积: 31.72 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: 0
• Log P: 2.8
• LOG S: -4.51
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 7