N,1-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 409372
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)n(ccc1)C
• Canonical SMILES: CN(C(=O)c1cccn1C)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H31N3O/c1-20-13-9-10-17(20)18(23)21(2)16-19(11-5-3-6-12-19)22-14-7-4-8-15-22/h9-10,13H,3-8,11-12,14-16H2,1-2H3
• InChIKey: HIINULPDQJMKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.321795
• LogD (pH = 7.4): 0.88213724
• Log P: 3.0868495
• 摩尔折射率: 95.5277 cm^3
• 极化性: 36.644653 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.37
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4