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

• ChemBase编号: 704169
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc3c(nc2)cccc3)CCC1)C(O)(C)C
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCCC(C1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-21(2,28)19-14-26(24-23-19)13-15-6-5-9-25(12-15)20(27)17-10-16-7-3-4-8-18(16)22-11-17/h3-4,7-8,10-11,14-15,28H,5-6,9,12-13H2,1-2H3
• InChIKey: FLNRHZZFUHGLER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.76019 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.692905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1022196
• LogD (pH = 7.4): 2.103552
• Log P: 2.1035693
• 摩尔折射率: 117.8526 cm^3

Provided by Chembridge

• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.41