4-[4-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 631996
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C2CN(Cc3ccc(C#CCCO)cc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)N1CCC(CC1)CO
• InChI: InChI=1S/C22H32N2O2/c25-15-2-1-4-19-6-8-20(9-7-19)16-23-12-3-5-22(17-23)24-13-10-21(18-26)11-14-24/h6-9,21-22,25-26H,2-3,5,10-18H2
• InChIKey: NCENVRKXBNYOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-(4-{[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.225983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5735487
• LogD (pH = 7.4): -0.083977506
• Log P: 2.1726675
• 摩尔折射率: 105.5761 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.83
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7