1-[2-(3-fluorophenyl)ethyl]-5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 317296
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C2CN(C(=O)CC2)CCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C22H28FN5O2/c1-26-15-24-25-21(26)17-8-11-27(12-9-17)22(30)18-5-6-20(29)28(14-18)10-7-16-3-2-4-19(23)13-16/h2-4,13,15,17-18H,5-12,14H2,1H3
• InChIKey: FSPJAYAOVYALGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.77

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80089164
• LogD (pH = 7.4): 0.8010524
• Log P: 0.8010545
• 摩尔折射率: 113.3457 cm^3
• 极化性: 42.225113 Å^3
• 极化表面积: 71.33 Å^2