1-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 534135
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3n(ccn3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H33N5O/c1-22-14-8-21-19(22)16-23-12-6-18(7-13-23)25-11-4-5-17(15-25)20(26)24-9-2-3-10-24/h8,14,17-18H,2-7,9-13,15-16H2,1H3
• InChIKey: YQLFGOMBXVZHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6479378
• LogD (pH = 7.4): -2.241622
• Log P: 0.3950463
• 摩尔折射率: 104.6148 cm^3
• 极化性: 40.441303 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4