4-[5-(3-chlorophenyl)-4-phenyl-1H-imidazol-1-yl]-1-methylpiperidine

• ChemBase编号: 491049
• 分子式: C21H22ClN3
• 平均质量: 351.87248
• 单一同位素质量: 351.1502254
• SMILES: c1(n(cnc1c1ccccc1)C1CCN(CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)n1cnc(c1c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C21H22ClN3/c1-24-12-10-19(11-13-24)25-15-23-20(16-6-3-2-4-7-16)21(25)17-8-5-9-18(22)14-17/h2-9,14-15,19H,10-13H2,1H3
• InChIKey: YWMZYJOIONBOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-chlorophenyl)-4-phenyl-1H-imidazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[5-(3-chlorophenyl)-4-phenylimidazol-1-yl]-1-methylpiperidine
• 别名: 4-[5-(3-chlorophenyl)-4-phenyl-1H-imidazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.83650166
• LogD (pH = 7.4): 2.4217818
• Log P: 4.3096046
• 摩尔折射率: 103.9433 cm^3
• 极化性: 42.77332 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.48
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3