9-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-azaspiro[5.5]undecane

• ChemBase编号: 475107
• 分子式: C21H36N4
• 平均质量: 344.53734
• 单一同位素质量: 344.29399717
• SMILES: n1(c(ncc1)C)CCC1CCN(C2CCC3(CC2)CCNCC3)CC1
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C21H36N4/c1-18-23-13-17-24(18)14-4-19-5-15-25(16-6-19)20-2-7-21(8-3-20)9-11-22-12-10-21/h13,17,19-20,22H,2-12,14-16H2,1H3
• InChIKey: UYIYVBNFFKLHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-azaspiro[5.5]undecane
• IUPAC传统名: 9-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-3-azaspiro[5.5]undecane
• 别名: 9-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.4198785
• LogD (pH = 7.4): -3.470003
• Log P: 2.301931
• 摩尔折射率: 104.5654 cm^3
• 极化性: 41.01778 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.93
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4