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

• ChemBase编号: 823684
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(n2nnc(c2)C(O)(C)C)CC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C20H25N5O2/c1-20(2,27)18-13-25(22-21-18)14-8-10-24(11-9-14)19(26)16-12-23(3)17-7-5-4-6-15(16)17/h4-7,12-14,27H,8-11H2,1-3H3
• InChIKey: GQJXXANPRLXUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(1-methylindole-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-(1-{1-[(1-methyl-1H-indol-3-yl)carbonyl]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): 1.7661943
• LogD (pH = 7.4): 1.766195
• Log P: 1.7661953
• 摩尔折射率: 115.1953 cm^3
• 极化性: 40.272358 Å^3
• 极化表面积: 76.18 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: 0.26
• LOG S: -3.41
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3