5-chloro-3-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 836266
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: c1(C(=O)N2CC(N3CCCCC3)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C15H20ClN3O2/c16-11-8-13(14(20)17-9-11)15(21)19-7-4-12(10-19)18-5-2-1-3-6-18/h8-9,12H,1-7,10H2,(H,17,20)
• InChIKey: UPPCRXKDLVYTJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.367263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5010633
• LogD (pH = 7.4): -0.82241833
• Log P: 0.20146333
• 摩尔折射率: 83.1791 cm^3
• 极化性: 31.50292 Å^3
• 极化表面积: 52.65 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: -0.37
• LOG S: -2.45
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2