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

• ChemBase编号: 692628
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCn2c(ncc2)C)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)CCCn1ccnc1C
• InChI: InChI=1S/C22H37N5O/c1-19-23-9-17-25(19)14-5-10-24-15-7-21(8-16-24)27-13-4-6-20(18-27)22(28)26-11-2-3-12-26/h9,17,20-21H,2-8,10-16,18H2,1H3
• InChIKey: HDCZCROENMNURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): -5.645085
• LogD (pH = 7.4): -2.674872
• Log P: 0.58215207
• 摩尔折射率: 114.0703 cm^3
• 极化性: 44.049706 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.38
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6