3-chloro-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 647568
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C18H19ClN2O2/c1-12-5-2-3-7-15(12)13-6-4-8-21(11-13)18(23)14-9-16(19)17(22)20-10-14/h2-3,5,7,9-10,13H,4,6,8,11H2,1H3,(H,20,22)
• InChIKey: YDKNEBBVYMIIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6156046
• LogD (pH = 7.4): 2.6101916
• Log P: 2.6156752
• 摩尔折射率: 92.2012 cm^3
• 极化性: 34.67176 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.1
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2