5-chloro-6-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 538896
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H22ClN3O2/c20-17-11-15(12-21-19(17)25)18(24)22-16-7-4-9-23(13-16)10-8-14-5-2-1-3-6-14/h1-3,5-6,11-12,16H,4,7-10,13H2,(H,21,25)(H,22,24)
• InChIKey: NMHYICGZOWHUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-6-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-6-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.311846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8322957
• LogD (pH = 7.4): 0.91704327
• Log P: 1.7479298
• 摩尔折射率: 100.1526 cm^3
• 极化性: 38.039886 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5