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

• ChemBase编号: 668297
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C(#Cc1ccc(CN2C[C@H]([C@H](N3CCCCCC3)CC2)O)cc1)C(O)(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H34N2O2/c1-23(2,27)13-11-19-7-9-20(10-8-19)17-24-16-12-21(22(26)18-24)25-14-5-3-4-6-15-25/h7-10,21-22,26-27H,3-6,12,14-18H2,1-2H3/t21-,22-/m1/s1
• InChIKey: GHFMSYVQLVGHPD-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5630679
• LogD (pH = 7.4): 0.067134775
• Log P: 2.9497347
• 摩尔折射率: 109.3967 cm^3
• 极化性: 43.372414 Å^3
• 极化表面积: 46.94 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: 2.85
• LOG S: -3.58
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5