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

• ChemBase编号: 581950
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1nc(cn1CC1CCN(C2Cc3c(CC2)cccc3)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O/c24-14-18-13-23(21-20-18)12-15-7-9-22(10-8-15)19-6-5-16-3-1-2-4-17(16)11-19/h1-4,13,15,19,24H,5-12,14H2
• InChIKey: UUTPONQMLZFPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0582453
• LogD (pH = 7.4): 0.010284688
• Log P: 2.3791175
• 摩尔折射率: 106.8296 cm^3
• 极化性: 36.55815 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.76
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4