1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(4-fluorophenoxy)piperidine

• ChemBase编号: 375022
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O2/c23-18-6-8-19(9-7-18)29-20-11-13-26(14-12-20)22(28)21-16-27(25-24-21)15-10-17-4-2-1-3-5-17/h6-9,16-17,20H,1-5,10-15H2
• InChIKey: QTDWMJZPSPCBFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.979884
• LogD (pH = 7.4): 3.9798841
• Log P: 3.9798841
• 摩尔折射率: 120.4418 cm^3
• 极化性: 41.468987 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.79
• LOG S: -5.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6