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

• ChemBase编号: 835454
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H18ClN3O3/c18-15-8-12(9-20-16(15)22)17(23)21-7-3-5-14(10-21)24-11-13-4-1-2-6-19-13/h1-2,4,6,8-9,14H,3,5,7,10-11H2,(H,20,22)
• InChIKey: NOVOLZBFRZBNCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2426605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75176257
• LogD (pH = 7.4): 0.7543852
• Log P: 0.7599726
• 摩尔折射率: 90.6396 cm^3
• 极化性: 34.59142 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.23
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4