2-(1-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 424927
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C22H31N5O2/c1-22(2,29)20-16-27(24-23-20)19-10-14-26(15-11-19)21(28)17-6-8-18(9-7-17)25-12-4-3-5-13-25/h6-9,16,19,29H,3-5,10-15H2,1-2H3
• InChIKey: GLIMBVGXXFOCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-{1-[1-(4-piperidin-1-ylbenzoyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3873265
• LogD (pH = 7.4): 2.4019768
• Log P: 2.402167
• 摩尔折射率: 125.7827 cm^3
• 极化性: 42.92931 Å^3
• 极化表面积: 74.49 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.2
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4