5-chloro-3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 632400
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C19H21ClN2O3/c20-14-11-17(18(24)21-12-14)19(25)22-10-2-1-3-15(22)7-4-13-5-8-16(23)9-6-13/h5-6,8-9,11-12,15,23H,1-4,7,10H2,(H,21,24)
• InChIKey: JECIQAOYTRSMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-chloro-3-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.0499525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.817268
• LogD (pH = 7.4): 2.8084567
• Log P: 2.8173819
• 摩尔折射率: 98.2131 cm^3
• 极化性: 37.20355 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.1
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4