5-chloro-3-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 601109
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: c1(C(=O)N2C(CCCOC)CCCC2)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C17H25ClN2O3/c1-11-14(16(21)19-12(2)15(11)18)17(22)20-9-5-4-7-13(20)8-6-10-23-3/h13H,4-10H2,1-3H3,(H,19,21)
• InChIKey: DNSHEIVBDHEZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.671937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6389978
• LogD (pH = 7.4): 1.636974
• Log P: 1.639025
• 摩尔折射率: 92.9182 cm^3
• 极化性: 35.081505 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.25
• LOG S: -2.75
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5