1-(2,2-diethylcyclopropanecarbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 733485
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)C(C1)(CC)CC
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H31N3O/c1-4-19(5-2)14-17(19)18(23)22-11-7-6-8-16(22)9-12-21-13-10-20-15(21)3/h10,13,16-17H,4-9,11-12,14H2,1-3H3
• InChIKey: ALKYUQOTAKVKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-diethylcyclopropanecarbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,2-diethylcyclopropanecarbonyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(2,2-diethylcyclopropyl)carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6602703
• LogD (pH = 7.4): 2.4282038
• Log P: 2.6731482
• 摩尔折射率: 92.943 cm^3
• 极化性: 36.279526 Å^3
• 极化表面积: 38.13 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: 2.98
• LOG S: -4.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4