1-(4-chloro-2-fluorobenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 377341
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H21ClFN3O/c1-13-21-8-11-22(13)10-7-15-4-2-3-9-23(15)18(24)16-6-5-14(19)12-17(16)20/h5-6,8,11-12,15H,2-4,7,9-10H2,1H3
• InChIKey: MEPRGQSZFKYZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorobenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(4-chloro-2-fluorobenzoyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(4-chloro-2-fluorobenzoyl)-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): 2.0051994
• LogD (pH = 7.4): 2.7731252
• Log P: 3.0180695
• 摩尔折射率: 93.0098 cm^3
• 极化性: 35.073715 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: 1.3
• LOG S: -2.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4