5-chloro-4,6-dimethyl-2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 864615
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H23ClN4O2/c1-12-16(18(25)22-13(2)17(12)20)19(26)23-14-6-9-24(10-7-14)11-15-5-3-4-8-21-15/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: GBGVZXQOVBLPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-dimethyl-2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.674445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1335176
• LogD (pH = 7.4): 0.3665422
• Log P: 0.5899476
• 摩尔折射率: 103.0404 cm^3
• 极化性: 39.062557 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.14
• LOG S: -2.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4