2-[1-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase编号: 442531
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1CCC(n2nnc(c2)C(O)(C)C)CC1
• Canonical SMILES: O=C(C1CC21CCCCC2)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H30N4O2/c1-18(2,25)16-13-23(21-20-16)14-6-10-22(11-7-14)17(24)15-12-19(15)8-4-3-5-9-19/h13-15,25H,3-12H2,1-2H3
• InChIKey: FSRWHVOYJDNZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 2-[1-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-{1-[1-(spiro[2.5]oct-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): 1.8264222
• LogD (pH = 7.4): 1.8264251
• Log P: 1.8264253
• 摩尔折射率: 106.9653 cm^3
• 极化性: 37.218647 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: 0.14
• LOG S: -3.16
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3