5-chloro-3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 541296
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C17H21ClN4O2/c1-12-19-6-9-21(12)8-5-14-4-2-3-7-22(14)17(24)15-10-13(18)11-20-16(15)23/h6,9-11,14H,2-5,7-8H2,1H3,(H,20,23)
• InChIKey: IGOSLFUDGJMWRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25974566
• LogD (pH = 7.4): 0.5026985
• Log P: 0.6521269
• 摩尔折射率: 93.5102 cm^3
• 极化性: 35.205044 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.73
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4