2-[2-(1H-imidazol-1-yl)ethyl]-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 424833
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C1(C(=O)N2C(CCn3cncc3)CCCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C21H27N3O/c1-17-5-7-18(8-6-17)21(10-11-21)20(25)24-13-3-2-4-19(24)9-14-23-15-12-22-16-23/h5-8,12,15-16,19H,2-4,9-11,13-14H2,1H3
• InChIKey: QNTPBTSDPNNBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.744292
• LogD (pH = 7.4): 3.2084646
• Log P: 3.2771196
• 摩尔折射率: 99.9138 cm^3
• 极化性: 38.510094 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: 3.0
• LOG S: -4.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5