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

• ChemBase编号: 586503
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(c(cc1)OCC)CO)O)N1CCCCCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C21H34N2O3/c1-2-26-21-8-7-17(13-18(21)16-24)14-22-12-9-19(20(25)15-22)23-10-5-3-4-6-11-23/h7-8,13,19-20,24-25H,2-6,9-12,14-16H2,1H3/t19-,20-/m1/s1
• InChIKey: OAHWRKPFARJUPA-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2798967
• LogD (pH = 7.4): -0.882006
• Log P: 1.9778757
• 摩尔折射率: 105.9196 cm^3
• 极化性: 41.453327 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -1.98
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4