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

• ChemBase编号: 642987
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1nc(cn1CC1CN(C(=O)C2CCCCCC2)CCC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCCN(C1)C(=O)C1CCCCCC1
• InChI: InChI=1S/C19H32N4O2/c24-12-6-10-18-15-23(21-20-18)14-16-7-5-11-22(13-16)19(25)17-8-3-1-2-4-9-17/h15-17,24H,1-14H2
• InChIKey: HYILIXHBZQLKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-cycloheptanecarbonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-1-ol
• IUPAC传统名: 3-{1-[(1-cycloheptanecarbonylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}propan-1-ol
• 别名: 3-(1-{[1-(cycloheptylcarbonyl)piperidin-3-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): 2.1739461
• LogD (pH = 7.4): 2.1739547
• Log P: 2.173955
• 摩尔折射率: 109.3112 cm^3
• 极化性: 37.870544 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