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

• ChemBase编号: 446950
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(c1n(ccc1)C)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1cccc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O/c1-25-13-5-9-22(25)23(28)27(18-20-6-4-12-24-16-20)17-19-10-14-26(15-11-19)21-7-2-3-8-21/h4-6,9,12-13,16,19,21H,2-3,7-8,10-11,14-15,17-18H2,1H3
• InChIKey: QSWZVDIEIZUCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)-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): -0.683117
• LogD (pH = 7.4): 0.34212074
• Log P: 2.843709
• 摩尔折射率: 113.6008 cm^3
• 极化性: 43.49773 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6