5-chloro-3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 701435
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H23ClN4O2/c1-4-22-9-7-20-16(22)13-6-5-8-23(10-13)18(25)14-11(2)15(19)12(3)21-17(14)24/h7,9,13H,4-6,8,10H2,1-3H3,(H,21,24)
• InChIKey: DVTIRYPDVZGXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 极化性: 37.034637 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.672184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54038817
• LogD (pH = 7.4): 1.1781312
• Log P: 1.2092333
• 摩尔折射率: 99.2355 cm^3

Provided by Chembridge

• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.38