4-(2-fluorophenoxy)-1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidine

• ChemBase编号: 355237
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C21H28FN5O2/c22-18-6-2-3-7-20(18)29-17-8-12-26(13-9-17)21(28)19-16-27(24-23-19)15-14-25-10-4-1-5-11-25/h2-3,6-7,16-17H,1,4-5,8-15H2
• InChIKey: VEQXZHZNYNDRNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.57487017
• LogD (pH = 7.4): 1.1596199
• Log P: 2.3679967
• 摩尔折射率: 120.1799 cm^3
• 极化性: 41.16537 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.81
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6