1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 784469
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: C1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H26ClN3O/c1-15(2)25-13-11-23-19(25)16-4-3-12-24(14-16)20(26)21(9-10-21)17-5-7-18(22)8-6-17/h5-8,11,13,15-16H,3-4,9-10,12,14H2,1-2H3
• InChIKey: NZWPADNHNZXORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-3-(1-isopropyl-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): 3.2629044
• LogD (pH = 7.4): 3.8905756
• Log P: 3.9179864
• 摩尔折射率: 104.1611 cm^3
• 极化性: 40.362637 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: 3.38
• LOG S: -4.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4