1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(3-methylphenoxy)piperidine

• ChemBase编号: 366118
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-6-5-9-19(14-16)27-18-10-12-24(13-11-18)21(26)20-15-25(23-22-20)17-7-3-2-4-8-17/h5-6,9,14-15,17-18H,2-4,7-8,10-13H2,1H3
• InChIKey: WOTNDZTWQFOSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-(3-methylphenoxy)piperidine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6689758
• LogD (pH = 7.4): 3.6689758
• Log P: 3.6689758
• 摩尔折射率: 115.8578 cm^3
• 极化性: 39.8635 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -5.47
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4