3-phenyl-1-{1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 537509
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nnn(c1)CCc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c30-24(12-11-20-7-3-1-4-8-20)22-14-16-28(17-15-22)25(31)23-19-29(27-26-23)18-13-21-9-5-2-6-10-21/h1-10,19,22,24,30H,11-18H2
• InChIKey: DTXMTSJXOXVNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 3-phenyl-1-{1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}propan-1-ol
• 别名: 3-phenyl-1-(1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0133376
• LogD (pH = 7.4): 4.0133376
• Log P: 4.0133376
• 摩尔折射率: 133.3669 cm^3
• 极化性: 46.362953 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.45
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8