N-{[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl}-5-methylpyridine-3-carboxamide

• ChemBase编号: 588450
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(C(=O)NCC2CN(CC(C)(C)C)CCC2)cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)NCC1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C18H29N3O/c1-14-8-16(11-19-9-14)17(22)20-10-15-6-5-7-21(12-15)13-18(2,3)4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,20,22)
• InChIKey: NFVLGPBEUGNCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl}-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl}-5-methylpyridine-3-carboxamide
• 别名: N-{[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl}-5-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.933901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92522436
• LogD (pH = 7.4): 0.30170473
• Log P: 2.4945788
• 摩尔折射率: 91.23 cm^3
• 极化性: 35.086086 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.02
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5