2-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase编号: 478936
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2nnc(c2)C(O)(C)C)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C17H26N4O2/c1-16(2,23)14-11-21(19-18-14)12-4-8-20(9-5-12)15(22)13-10-17(13)6-3-7-17/h11-13,23H,3-10H2,1-2H3
• InChIKey: JNBIOOKVROEYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 2-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-{1-[1-(spiro[2.3]hex-1-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9372859
• LogD (pH = 7.4): 0.9372877
• Log P: 0.9372879
• 摩尔折射率: 97.7633 cm^3
• 极化性: 33.546677 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.0
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3