(3R,4R)-4-(azepan-1-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-ol

• ChemBase编号: 457778
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: c1(c(c(ccc1F)F)F)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H25F3N2O/c19-14-5-6-15(20)18(21)13(14)11-22-10-7-16(17(24)12-22)23-8-3-1-2-4-9-23/h5-6,16-17,24H,1-4,7-12H2/t16-,17-/m1/s1
• InChIKey: VCRMSIKOGFQKON-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-(2,3,6-trifluorobenzyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5445609
• LogD (pH = 7.4): 0.25425565
• Log P: 2.9741945
• 摩尔折射率: 88.5411 cm^3
• 极化性: 33.690006 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.68
• LOG S: -2.34
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3