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

• ChemBase编号: 572204
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: N1(C(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C22H30FN3O3/c1-16(26-12-2-3-21(26)28)22(29)25-13-10-17(11-14-25)6-9-20(27)24-15-18-4-7-19(23)8-5-18/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3,(H,24,27)
• InChIKey: VQYMZOFFGIVBGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.321413
• LogD (pH = 7.4): 1.3214132
• Log P: 1.3214132
• 摩尔折射率: 108.4546 cm^3
• 极化性: 41.658394 Å^3
• 极化表面积: 69.72 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: 1.66
• LOG S: -3.64
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7