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

• ChemBase编号: 639286
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H23ClN2O2/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-23(13-15)20(25)17-11-18(21)19(24)22-12-17/h2-3,5,7,11-12,15H,4,6,8-10,13H2,1H3,(H,22,24)
• InChIKey: VYNUPXLQNOLEHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5047417
• LogD (pH = 7.4): 3.499329
• Log P: 3.5048125
• 摩尔折射率: 101.4032 cm^3
• 极化性: 38.274414 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.08
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4