N,N-dimethyl-5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 657377
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C1(C(=O)c2ncccc2)CN(Cc2cnc(N(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H24N4O/c1-22(2)18-9-8-15(12-21-18)13-23-11-5-6-16(14-23)19(24)17-7-3-4-10-20-17/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3
• InChIKey: WKAZTPFIHMNFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: (1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383462
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46238983
• LogD (pH = 7.4): 2.1497705
• Log P: 2.5509067
• 摩尔折射率: 96.702 cm^3
• 极化性: 36.69399 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.37
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5