[(3R,4R)-1-[2-methyl-5-(trifluoromethyl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 539467
• 分子式: C20H27F3N2O2
• 平均质量: 384.4357896
• 单一同位素质量: 384.20246277
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2/c1-14-5-6-17(20(21,22)23)9-18(14)19(27)25-11-15(16(12-25)13-26)10-24-7-3-2-4-8-24/h5-6,9,15-16,26H,2-4,7-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: IBZLVIXVVDQEMI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-methyl-5-(trifluoromethyl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-methyl-5-(trifluoromethyl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[2-methyl-5-(trifluoromethyl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7587404
• LogD (pH = 7.4): 0.6686757
• Log P: 2.56712
• 摩尔折射率: 99.9575 cm^3
• 极化性: 36.924656 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5