2-(1-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 704763
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: n1n(cc(n1)CCO)C1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C18H33N5O/c1-18(2,14-21-8-3-4-9-21)15-22-10-5-17(6-11-22)23-13-16(7-12-24)19-20-23/h13,17,24H,3-12,14-15H2,1-2H3
• InChIKey: XPOQBZRXOQPLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-{1-[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol

理论计算性质

Provided by Chembridge

• LOG S: -0.59
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.06

JChem

• 摩尔折射率: 108.9474 cm^3
• 极化性: 37.780754 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.524241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6931973
• LogD (pH = 7.4): -2.158791
• Log P: 1.0542479