N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 393719
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)c[nH]cc1
• Canonical SMILES: CN(C(=O)c1c[nH]cc1)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H29N3O/c1-20(17(22)16-8-11-19-14-16)15-18(9-4-2-5-10-18)21-12-6-3-7-13-21/h8,11,14,19H,2-7,9-10,12-13,15H2,1H3
• InChIKey: GZIABCOTHSPPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrrole-3-carboxamide
• 别名: N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.712267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4776857
• LogD (pH = 7.4): 0.67485404
• Log P: 2.9431722
• 摩尔折射率: 90.7535 cm^3
• 极化性: 34.88286 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.08
• LOG S: -3.19
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4