(1-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 606965
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1nc(cn1CC1CCN(CC2CC=CCC2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C16H26N4O/c21-13-16-12-20(18-17-16)11-15-6-8-19(9-7-15)10-14-4-2-1-3-5-14/h1-2,12,14-15,21H,3-11,13H2
• InChIKey: AMLXRALZLZNINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9033155
• LogD (pH = 7.4): -1.1870079
• Log P: 1.5741206
• 摩尔折射率: 96.7428 cm^3
• 极化性: 32.402596 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.25
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5