1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 832765
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: n1(c(CN2CC(CCc3c(C)cccc3)CCC2)cnc1)C1CC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1cncn1C1CC1
• InChI: InChI=1S/C21H29N3/c1-17-5-2-3-7-19(17)9-8-18-6-4-12-23(14-18)15-21-13-22-16-24(21)20-10-11-20/h2-3,5,7,13,16,18,20H,4,6,8-12,14-15H2,1H3
• InChIKey: WEKDQPOPAQZWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2261347
• LogD (pH = 7.4): 2.8433897
• Log P: 4.157116
• 摩尔折射率: 100.4927 cm^3
• 极化性: 38.701756 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.64
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6