N,N-dimethyl-2-{2-[(4-oxopiperidin-1-yl)methyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 623987
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N(C)C)c(c2c(CN3CCC(=O)CC3)cccc2)nccc1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccccc1c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C20H23N3O2/c1-22(2)20(25)18-8-5-11-21-19(18)17-7-4-3-6-15(17)14-23-12-9-16(24)10-13-23/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: VPDMQFRBDQJPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-[(4-oxopiperidin-1-yl)methyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{2-[(4-oxopiperidin-1-yl)methyl]phenyl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-{2-[(4-oxo-1-piperidinyl)methyl]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 17.918785
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8556884
• LogD (pH = 7.4): 1.9435275
• Log P: 2.0110016
• 摩尔折射率: 98.5552 cm^3
• 极化性: 38.829918 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.5
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4