N-[(2-fluorophenyl)methyl]-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 478401
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(CC(=O)NCc2c(F)cccc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(CN1CCCCC1CCN1CCCC1=O)NCc1ccccc1F
• InChI: InChI=1S/C20H28FN3O2/c21-18-8-2-1-6-16(18)14-22-19(25)15-24-11-4-3-7-17(24)10-13-23-12-5-9-20(23)26/h1-2,6,8,17H,3-5,7,9-15H2,(H,22,25)
• InChIKey: GTLNRTWEBZOMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide
• 别名: N-(2-fluorobenzyl)-2-{2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.827779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.623497
• LogD (pH = 7.4): 1.0248494
• Log P: 1.394696
• 摩尔折射率: 99.4838 cm^3
• 极化性: 38.26281 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7