N-(cyclohex-1-en-1-ylmethyl)-6-(dimethylamino)pyridine-3-carboxamide

• ChemBase编号: 354953
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(C(=O)NCC2=CCCCC2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCC1=CCCCC1
• InChI: InChI=1S/C15H21N3O/c1-18(2)14-9-8-13(11-16-14)15(19)17-10-12-6-4-3-5-7-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,17,19)
• InChIKey: NBPUQJCEUJLIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-6-(dimethylamino)pyridine-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-6-(dimethylamino)pyridine-3-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-6-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.63183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2162938
• LogD (pH = 7.4): 2.3175788
• Log P: 2.3190486
• 摩尔折射率: 79.1363 cm^3
• 极化性: 29.003696 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: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4