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

• ChemBase编号: 793906
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-23-13-16-24(17)15-10-19-5-3-4-14-25(19)21(26)22(11-12-22)18-6-8-20(27-2)9-7-18/h6-9,13,16,19H,3-5,10-12,14-15H2,1-2H3
• InChIKey: QNRKUVNGPZCNQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7162215
• LogD (pH = 7.4): 2.4841473
• Log P: 2.7290916
• 摩尔折射率: 105.7765 cm^3
• 极化性: 41.021793 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.04
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6