(3S,4S)-1-{[4-(2-fluorophenyl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 468071
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1ccc(c2c(F)cccc2)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C22H28FN3O/c1-24-10-12-26(13-11-24)21-15-25(16-22(21)27)14-17-6-8-18(9-7-17)19-4-2-3-5-20(19)23/h2-9,21-22,27H,10-16H2,1H3/t21-,22-/m0/s1
• InChIKey: PZLZCDMMPNUFNM-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(2-fluorophenyl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(2-fluorophenyl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2'-fluorobiphenyl-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1981456
• LogD (pH = 7.4): 1.0189363
• Log P: 2.828241
• 摩尔折射率: 107.6862 cm^3
• 极化性: 43.105644 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.46
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4