3-(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-1-ol

• ChemBase编号: 857903
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CC=CCC2)CC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C18H28N4O2/c23-12-4-7-17-14-22(20-19-17)13-15-8-10-21(11-9-15)18(24)16-5-2-1-3-6-16/h1-2,14-16,23H,3-13H2
• InChIKey: ZQMNZEUALJNXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-1-ol
• 别名: 3-(1-{[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-1-propanol

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): 1.3259019
• LogD (pH = 7.4): 1.3259078
• Log P: 1.3259078
• 摩尔折射率: 105.9256 cm^3
• 极化性: 35.710144 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: -0.37
• LOG S: -2.62
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6