6-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 762446
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(C(=O)NCCC2CN(Cc3ccncc3)CCC2)cccc1C
• Canonical SMILES: Cc1cccc(n1)C(=O)NCCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O/c1-16-4-2-6-19(23-16)20(25)22-12-9-17-5-3-13-24(14-17)15-18-7-10-21-11-8-18/h2,4,6-8,10-11,17H,3,5,9,12-15H2,1H3,(H,22,25)
• InChIKey: MLJIRMXWNLJUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyridine-2-carboxamide
• 别名: 6-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.687081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3194909
• LogD (pH = 7.4): 0.34866786
• Log P: 1.7858865
• 摩尔折射率: 99.4215 cm^3
• 极化性: 38.257366 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6