2,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 513506
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(C(=O)NCCN2CC(c3ccccc3)CCC2)cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-16-13-20(14-17(2)23-16)21(25)22-10-12-24-11-6-9-19(15-24)18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,22,25)
• InChIKey: IMKMVKHSZVWYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.413445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29966772
• LogD (pH = 7.4): 1.5337424
• Log P: 2.4604175
• 摩尔折射率: 101.7869 cm^3
• 极化性: 39.00973 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: 2.87
• LOG S: -4.11
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5