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

• ChemBase编号: 795216
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1ccc(C#CCCO)cc1)O)N1CCCCCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C22H32N2O2/c25-16-6-3-7-19-8-10-20(11-9-19)17-23-15-12-21(22(26)18-23)24-13-4-1-2-5-14-24/h8-11,21-22,25-26H,1-2,4-6,12-18H2/t21-,22-/m1/s1
• InChIKey: CFIGNDSCCQUQSD-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.206418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9860095
• LogD (pH = 7.4): -0.34400228
• Log P: 2.5412443
• 摩尔折射率: 105.0947 cm^3
• 极化性: 41.528233 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.68
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6