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

• ChemBase编号: 738870
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H23ClN4O2/c20-15-9-16(18(25)22-10-15)19(26)24-7-2-5-14(12-24)17-21-6-8-23(17)11-13-3-1-4-13/h6,8-10,13-14H,1-5,7,11-12H2,(H,22,25)
• InChIKey: KCAIWLMCBWRVTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96542937
• LogD (pH = 7.4): 1.597802
• Log P: 1.6321373
• 摩尔折射率: 100.9288 cm^3
• 极化性: 38.149715 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: 0.37
• LOG S: -2.25
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4