2-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 823582
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2ccccc2)c(nccc1)C
• Canonical SMILES: O=C(c1cccnc1C)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C20H25N3O/c1-16-18(11-8-12-21-16)20(24)22-15-19(17-9-4-2-5-10-17)23-13-6-3-7-14-23/h2,4-5,8-12,19H,3,6-7,13-15H2,1H3,(H,22,24)
• InChIKey: LSIQNUUCWSIWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.227494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06706722
• LogD (pH = 7.4): 1.7340884
• Log P: 2.6145108
• 摩尔折射率: 96.9116 cm^3
• 极化性: 37.320248 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: 2.67
• LOG S: -3.84
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5