1-(1-{3-azaspiro[5.5]undecan-9-yl}piperidin-4-yl)-3-methylbutan-1-ol

• ChemBase编号: 653996
• 分子式: C20H38N2O
• 平均质量: 322.52852
• 单一同位素质量: 322.29841385
• SMILES: N1(C2CCC3(CC2)CCNCC3)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C1CCC2(CC1)CCNCC2)O)C
• InChI: InChI=1S/C20H38N2O/c1-16(2)15-19(23)17-5-13-22(14-6-17)18-3-7-20(8-4-18)9-11-21-12-10-20/h16-19,21,23H,3-15H2,1-2H3
• InChIKey: CCIOYGFKQLQDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-azaspiro[5.5]undecan-9-yl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{3-azaspiro[5.5]undecan-9-yl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-[1-(3-azaspiro[5.5]undec-9-yl)piperidin-4-yl]-3-methylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 14.938697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7964966
• LogD (pH = 7.4): -2.3459663
• Log P: 2.8859074
• 摩尔折射率: 97.8909 cm^3
• 极化性: 39.07317 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 3.59
• LOG S: -3.61
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4