2-phenyl-1-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 324147
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1cnn(c1)CCN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)CCn1cncn1)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O/c22-17(12-15-4-2-1-3-5-15)16-6-8-20(9-7-16)10-11-21-14-18-13-19-21/h1-5,13-14,16-17,22H,6-12H2
• InChIKey: YWYMXTXPNKKDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2137818
• LogD (pH = 7.4): 0.5504315
• Log P: 1.5847925
• 摩尔折射率: 99.7347 cm^3
• 极化性: 33.680508 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.52
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6