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

• ChemBase编号: 436333
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H16ClN3O2/c17-12-9-11(10-19-15(12)21)16(22)20-8-4-2-6-14(20)13-5-1-3-7-18-13/h1,3,5,7,9-10,14H,2,4,6,8H2,(H,19,21)
• InChIKey: UHTVNXLLNHSADB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.24251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.389372
• LogD (pH = 7.4): 1.3980374
• Log P: 1.403706
• 摩尔折射率: 84.2722 cm^3
• 极化性: 32.033947 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.36
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2