1-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-3-phenylpropan-1-ol

• ChemBase编号: 512623
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-19-7-5-6-10-22(19)17-29-18-23(26-27-29)25(31)28-15-13-21(14-16-28)24(30)12-11-20-8-3-2-4-9-20/h2-10,18,21,24,30H,11-17H2,1H3
• InChIKey: HPOFDCUZTDJEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-3-phenylpropan-1-ol
• IUPAC传统名: 1-(1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-3-phenylpropan-1-ol
• 别名: 1-(1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-3-phenyl-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): 4.2380977
• LogD (pH = 7.4): 4.2380977
• Log P: 4.2380977
• 摩尔折射率: 133.6531 cm^3
• 极化性: 46.361492 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.99
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7