1-(3-chlorobenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 570600
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H22ClN3O/c1-14-20-9-12-21(14)11-8-17-7-2-3-10-22(17)18(23)15-5-4-6-16(19)13-15/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3
• InChIKey: KGXPKQXMGUVENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorobenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3-chlorobenzoyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(3-chlorobenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8624974
• LogD (pH = 7.4): 2.6304233
• Log P: 2.8753674
• 摩尔折射率: 92.7934 cm^3
• 极化性: 35.363323 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4