[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 484789
• 分子式: C19H28F3N3O
• 平均质量: 371.4403296
• 单一同位素质量: 371.21844719
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N3O/c1-23-5-7-24(8-6-23)11-16-12-25(13-17(16)14-26)10-15-3-2-4-18(9-15)19(20,21)22/h2-4,9,16-17,26H,5-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: WIVMXJVEUMZZAF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5985262
• LogD (pH = 7.4): -0.22871439
• Log P: 1.6938565
• 摩尔折射率: 98.4953 cm^3
• 极化性: 37.138294 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.42
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6