(3R,4R)-4-(azepan-1-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 690950
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: C(c1ccc(CN2C[C@H]([C@H](N3CCCCCC3)CC2)O)cc1)(F)(F)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O/c20-19(21,22)16-7-5-15(6-8-16)13-23-12-9-17(18(25)14-23)24-10-3-1-2-4-11-24/h5-8,17-18,25H,1-4,9-14H2/t17-,18-/m1/s1
• InChIKey: GEYBUOKYRNNYAD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[4-(trifluoromethyl)benzyl]-3-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -3.01

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.224457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0546874
• LogD (pH = 7.4): 0.55106014
• Log P: 3.4239373
• 摩尔折射率: 93.8656 cm^3
• 极化性: 35.60894 Å^3
• 极化表面积: 26.71 Å^2