N-[(4-fluorophenyl)methyl]-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 544498
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C23H32FN3O3/c24-20-8-5-19(6-9-20)17-25-21(28)10-7-18-11-15-27(16-12-18)23(30)4-2-14-26-13-1-3-22(26)29/h5-6,8-9,18H,1-4,7,10-17H2,(H,25,28)
• InChIKey: NTDYFVXLLCZFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.9049635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2783226
• LogD (pH = 7.4): 1.2783228
• Log P: 1.2783228
• 摩尔折射率: 113.4151 cm^3
• 极化性: 43.492256 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.62
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9