[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 496949
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O2/c1-23-5-7-24(8-6-23)10-15-11-25(12-16(15)13-26)18(27)14-3-2-4-17(9-14)19(20,21)22/h2-4,9,15-16,26H,5-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: BNRPLKYLFPPNSW-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8290975
• LogD (pH = 7.4): -0.07729903
• Log P: 1.0504522
• 摩尔折射率: 98.8244 cm^3
• 极化性: 36.702 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.13
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5