1-(4-{4-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 818958
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1n(cc(n1)CN1CC(CC1)O)C1CCN(C(=O)C)CC1
• Canonical SMILES: OC1CCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H23N5O2/c1-11(20)18-6-2-13(3-7-18)19-9-12(15-16-19)8-17-5-4-14(21)10-17/h9,13-14,21H,2-8,10H2,1H3
• InChIKey: CYRJEMGADPZJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(3-hydroxypyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)ethanone
• 别名: 1-{[1-(1-acetylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7218115
• LogD (pH = 7.4): -1.5338565
• Log P: -1.445101
• 摩尔折射率: 89.9201 cm^3
• 极化性: 30.294262 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -2.66
• LOG S: -0.38
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3