2,6-dimethyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyridine-4-carboxamide

• ChemBase编号: 339428
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(c1cc(nc(c1)C)C)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C19H29N3O/c1-15-12-17(13-16(2)20-15)18(23)21-19(8-4-3-5-9-19)14-22-10-6-7-11-22/h12-13H,3-11,14H2,1-2H3,(H,21,23)
• InChIKey: LFTOQSMNRIZLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.614023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1308182
• LogD (pH = 7.4): 0.3813613
• Log P: 2.2401114
• 摩尔折射率: 93.5231 cm^3
• 极化性: 36.12011 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.12
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4