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

• ChemBase编号: 397407
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: c1(C(=O)N2C(CCN3C(=O)CCC3)CCCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN5O2/c22-18-8-2-1-6-16(18)14-26-15-19(23-24-26)21(29)27-12-4-3-7-17(27)10-13-25-11-5-9-20(25)28/h1-2,6,8,15,17H,3-5,7,9-14H2
• InChIKey: SLJSNFHRIDOWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{1-[(2-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-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[1-(2-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): 2.0138824
• LogD (pH = 7.4): 2.0138826
• Log P: 2.0138826
• 摩尔折射率: 118.5104 cm^3
• 极化性: 40.19248 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: 1.49
• LOG S: -3.06
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6