N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 407507
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N(C(c1c(cc(cc1)C)C)c1cnccc1)C(=O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NC(c1ccc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C21H27N3O/c1-15-6-7-19(16(2)13-15)20(18-5-4-10-22-14-18)23-21(25)17-8-11-24(3)12-9-17/h4-7,10,13-14,17,20H,8-9,11-12H2,1-3H3,(H,23,25)
• InChIKey: YTAXMCJTLKXDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-methylpiperidine-4-carboxamide
• 别名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.356662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2218322
• LogD (pH = 7.4): 1.4726472
• Log P: 2.9978971
• 摩尔折射率: 101.9098 cm^3
• 极化性: 39.300285 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: 2.51
• LOG S: -2.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4