N-[(4,6-dimethylpyridin-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 556479
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(CCC(C(=O)NCc2c(cc(nc2)C)C)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1cnc(cc1C)C
• InChI: InChI=1S/C17H27N3O/c1-12(2)20-7-5-15(6-8-20)17(21)19-11-16-10-18-14(4)9-13(16)3/h9-10,12,15H,5-8,11H2,1-4H3,(H,19,21)
• InChIKey: YDVYLNQOZUIHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(4,6-dimethyl-3-pyridinyl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.713259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5638669
• LogD (pH = 7.4): -0.48684144
• Log P: 1.6049888
• 摩尔折射率: 86.3447 cm^3
• 极化性: 33.37859 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: 1.64
• LOG S: -1.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4