1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 535553
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(C2CN(C(=O)c3cc(c(N4CCCC4)cc3)Cl)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)N1CCCC1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H25ClN4O/c1-23-12-8-22-19(23)16-5-4-11-25(14-16)20(26)15-6-7-18(17(21)13-15)24-9-2-3-10-24/h6-8,12-13,16H,2-5,9-11,14H2,1H3
• InChIKey: VVSKJZYODHZJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 极化性: 39.463745 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.360617
• LogD (pH = 7.4): 3.0122201
• Log P: 3.0430048
• 摩尔折射率: 105.6386 cm^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.87