1-(1-methyl-1H-imidazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 577261
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: C(=O)(c1n(ccn1)C)N1C(CN2CCCC2)CCCC1
• Canonical SMILES: Cn1ccnc1C(=O)N1CCCCC1CN1CCCC1
• InChI: InChI=1S/C15H24N4O/c1-17-11-7-16-14(17)15(20)19-10-3-2-6-13(19)12-18-8-4-5-9-18/h7,11,13H,2-6,8-10,12H2,1H3
• InChIKey: UAVVQYHULSTLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-(1-methylimidazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-2-(pyrrolidin-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0328844
• LogD (pH = 7.4): -0.37627816
• Log P: 1.0885644
• 摩尔折射率: 79.6308 cm^3
• 极化性: 30.23467 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3