1-(4-chloro-3-fluorobenzoyl)-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 565977
• 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)c2cc(c(cc2)Cl)F)CC1)CC1CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)Cl)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H23ClFN3O/c21-17-5-4-16(12-18(17)22)20(26)24-9-6-15(7-10-24)19-23-8-11-25(19)13-14-2-1-3-14/h4-5,8,11-12,14-15H,1-3,6-7,9-10,13H2
• InChIKey: YZIOFAMMVBBQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-fluorobenzoyl)-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(4-chloro-3-fluorobenzoyl)-4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(4-chloro-3-fluorobenzoyl)-4-[1-(cyclobutylmethyl)-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): 3.0607517
• LogD (pH = 7.4): 3.7105863
• Log P: 3.7411036
• 摩尔折射率: 100.5824 cm^3
• 极化性: 38.03925 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: 3.17
• LOG S: -4.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4