1-{3-[5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 792891
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(n(cnc1c1ccccc1)C1CN(C(=O)C)CCC1)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1c(ncn1C1CCCN(C1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-17-11-12-21(22(14-17)29-3)24-23(19-8-5-4-6-9-19)25-16-27(24)20-10-7-13-26(15-20)18(2)28/h4-6,8-9,11-12,14,16,20H,7,10,13,15H2,1-3H3
• InChIKey: PKPXVZQDNPZBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[5-(2-methoxy-4-methylphenyl)-4-phenylimidazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-3-[5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.58186
• LogD (pH = 7.4): 3.7429974
• Log P: 3.7456076
• 摩尔折射率: 114.6933 cm^3
• 极化性: 46.76238 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4