1-{[(3R,4R)-4-(hydroxymethyl)-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 749643
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O3/c20-19(21,22)16-3-1-2-13(8-16)18(27)24-10-14(15(11-24)12-25)9-23-6-4-17(26)5-7-23/h1-3,8,14-15,17,25-26H,4-7,9-12H2/t14-,15-/m1/s1
• InChIKey: WVRKXDRGJGCPEO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5659335
• LogD (pH = 7.4): -0.8906019
• Log P: 0.52139217
• 摩尔折射率: 96.4986 cm^3
• 极化性: 35.86026 Å^3
• 极化表面积: 64.01 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: 2
• Log P: -0.13
• LOG S: -3.22
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5