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

• ChemBase编号: 616263
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1nc(cn1CC1CCN(CC(CN2CCCC2)(C)C)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C19H35N5O/c1-19(2,15-22-8-3-4-9-22)16-23-10-5-17(6-11-23)13-24-14-18(7-12-25)20-21-24/h14,17,25H,3-13,15-16H2,1-2H3
• InChIKey: IRVJALXIDATVME-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}methyl)-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}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-(1-{[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.5248575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3426414
• LogD (pH = 7.4): -1.8326055
• Log P: 1.5148486
• 摩尔折射率: 113.7654 cm^3
• 极化性: 39.6222 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.22
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 11