1-[2-(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 830242
• 分子式: C21H25ClFN5O2
• 平均质量: 433.9069032
• 单一同位素质量: 433.16808097
• SMILES: c1(C(=O)N2C(CCN3C(=O)CCC3)CCCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C21H25ClFN5O2/c22-18-12-16(23)7-6-15(18)13-27-14-19(24-25-27)21(30)28-10-2-1-4-17(28)8-11-26-9-3-5-20(26)29/h6-7,12,14,17H,1-5,8-11,13H2
• InChIKey: RFQIURCHCOJMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.617927
• LogD (pH = 7.4): 2.6179273
• Log P: 2.6179273
• 摩尔折射率: 123.3152 cm^3
• 极化性: 42.123604 Å^3
• 极化表面积: 71.33 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: 2.21
• LOG S: -3.58
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6