N-[(4-fluorophenyl)methyl]-3-{1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 416238
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3O3/c1-2-11-27-16-19(14-22(27)29)23(30)26-12-9-17(10-13-26)5-8-21(28)25-15-18-3-6-20(24)7-4-18/h2-4,6-7,17,19H,1,5,8-16H2,(H,25,28)
• InChIKey: YYFKULHJBRRMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• 别名: 3-{1-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.825507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.384567
• LogD (pH = 7.4): 1.3845674
• Log P: 1.3845674
• 摩尔折射率: 113.1247 cm^3
• 极化性: 43.246178 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.34
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8