2-(2-chloro-4-fluorophenyl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 449143
• 分子式: C20H23ClFN3O
• 平均质量: 375.8675232
• 单一同位素质量: 375.15136827
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2c(cc(cc2)F)Cl)CC1)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H23ClFN3O/c21-18-12-17(22)4-3-16(18)11-19(26)24-8-5-15(6-9-24)20-23-7-10-25(20)13-14-1-2-14/h3-4,7,10,12,14-15H,1-2,5-6,8-9,11,13H2
• InChIKey: VIQYYSSHDWULJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2-chloro-4-fluorophenyl)acetyl]-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5963483
• LogD (pH = 7.4): 3.246183
• Log P: 3.2767005
• 摩尔折射率: 100.0328 cm^3
• 极化性: 38.224308 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5