3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1-phenylcyclopropanecarbonyl)piperidine

• ChemBase编号: 606472
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H27N3O/c26-21(22(10-11-22)19-6-2-1-3-7-19)25-13-4-5-18(16-25)20-23-12-14-24(20)15-17-8-9-17/h1-3,6-7,12,14,17-18H,4-5,8-11,13,15-16H2
• InChIKey: DFHPJCABBPTYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1-phenylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(1-phenylcyclopropanecarbonyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(1-phenylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6544967
• LogD (pH = 7.4): 3.2923524
• Log P: 3.321136
• 摩尔折射率: 102.1309 cm^3
• 极化性: 39.617207 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: 2.8
• LOG S: -4.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5