3-chloro-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 592801
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C16H16ClN3O2/c17-14-9-13(10-19-15(14)21)16(22)20-7-3-12(4-8-20)11-1-5-18-6-2-11/h1-2,5-6,9-10,12H,3-4,7-8H2,(H,19,21)
• InChIKey: IMIUFVDUCLNDNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69141567
• LogD (pH = 7.4): 0.7994283
• Log P: 0.8066277
• 摩尔折射率: 85.0801 cm^3
• 极化性: 32.034893 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: -0.23
• LOG S: -1.33
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2