(3S,4R)-4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol

• ChemBase编号: 641434
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c17-16(18,19)12-3-1-2-11-13(4-6-20-15(11)12)21-7-5-10(9-22)14(23)8-21/h1-4,6,10,14,22-23H,5,7-9H2/t10-,14-/m1/s1
• InChIKey: OXEOOWJZJNTTGU-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[8-(trifluoromethyl)-4-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.439341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92345357
• LogD (pH = 7.4): 1.8008219
• Log P: 1.8621063
• 摩尔折射率: 80.1866 cm^3
• 极化性: 30.667927 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.5
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3