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

• ChemBase编号: 617195
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CCCCCC2)CC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCCCCC1
• InChI: InChI=1S/C19H32N4O2/c24-13-5-8-18-15-23(21-20-18)14-16-9-11-22(12-10-16)19(25)17-6-3-1-2-4-7-17/h15-17,24H,1-14H2
• InChIKey: JOLPSKCUJHPBMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1323912
• LogD (pH = 7.4): 2.1323981
• Log P: 2.1323981
• 摩尔折射率: 109.41 cm^3
• 极化性: 37.79201 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.32
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6