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

• ChemBase编号: 328925
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c19-16-11-13(12-21-17(16)23)18(24)22-10-4-2-6-15(22)8-7-14-5-1-3-9-20-14/h1,3,5,9,11-12,15H,2,4,6-8,10H2,(H,21,23)
• InChIKey: PWIFBLHVAHNKSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.72977
• LogD (pH = 7.4): 1.7710743
• Log P: 1.7771907
• 摩尔折射率: 93.6515 cm^3
• 极化性: 35.705273 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.74
• LOG S: -1.05
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4