1-(2,2-diethylcyclopropanecarbonyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 825241
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C19H31N3O/c1-4-19(5-2)14-17(19)18(23)22-11-7-16(8-12-22)6-10-21-13-9-20-15(21)3/h9,13,16-17H,4-8,10-12,14H2,1-3H3
• InChIKey: YROZELPBOUZEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-diethylcyclopropanecarbonyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,2-diethylcyclopropanecarbonyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(2,2-diethylcyclopropyl)carbonyl]-4-[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): 1.5255173
• LogD (pH = 7.4): 2.2933555
• Log P: 2.5384326
• 摩尔折射率: 93.1934 cm^3
• 极化性: 36.199207 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: 2.51
• LOG S: -4.72
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4