2-hydroxy-N-({1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 778975
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C2CCN(c3c(C)cccc3)CC2)CC(CNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H31N3O2/c1-16-5-2-3-7-19(16)22-11-8-18(9-12-22)23-10-4-6-17(14-23)13-21-20(25)15-24/h2-3,5,7,17-18,24H,4,6,8-15H2,1H3,(H,21,25)
• InChIKey: FGLZXCWUXYMVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}methyl)acetamide
• 别名: 2-hydroxy-N-{[1'-(2-methylphenyl)-1,4'-bipiperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.635745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0765996
• LogD (pH = 7.4): -0.83155674
• Log P: 1.336451
• 摩尔折射率: 102.2259 cm^3
• 极化性: 39.069958 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5