1-{4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 460446
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H23FN2O3/c23-17-7-3-15(4-8-17)19-11-13-24(14-20(19)26)22(28)16-5-9-18(10-6-16)25-12-1-2-21(25)27/h3-10,19-20,26H,1-2,11-14H2/t19-,20+/m0/s1
• InChIKey: ITLCOFZYRIPTBP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]carbonyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.472371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0169587
• LogD (pH = 7.4): 2.016959
• Log P: 2.016959
• 摩尔折射率: 104.0905 cm^3
• 极化性: 39.36614 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.26
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3