5-chloro-N-(1-methylpiperidin-4-yl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 381620
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2cnccc2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc(Cl)c[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C18H21ClN4O2/c1-22-7-4-15(5-8-22)23(12-13-3-2-6-20-10-13)18(25)16-9-14(19)11-21-17(16)24/h2-3,6,9-11,15H,4-5,7-8,12H2,1H3,(H,21,24)
• InChIKey: CPKSOTUTDVENSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(1-methylpiperidin-4-yl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(1-methylpiperidin-4-yl)-2-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(1-methyl-4-piperidinyl)-2-oxo-N-(3-pyridinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.305231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.631144
• LogD (pH = 7.4): -0.8176407
• Log P: 0.0075147306
• 摩尔折射率: 98.3582 cm^3
• 极化性: 37.22481 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.6
• LOG S: -1.33
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4