1-[1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 546686
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nnn(c1)C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-21(15-17-7-3-1-4-8-17)18-11-13-25(14-12-18)22(28)20-16-26(24-23-20)19-9-5-2-6-10-19/h1,3-4,7-8,16,18-19,21,27H,2,5-6,9-15H2
• InChIKey: MQPVJSNDWUVROZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.02
• LOG S: -5.73
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 120.4125 cm^3
• 极化性: 41.645058 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.354905
• LogD (pH = 7.4): 3.3549051
• Log P: 3.3549051