4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazine-1-carboxamide

• ChemBase编号: 384954
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(N1CCN(Cc2ccc(OCC(CN3CCCCC3)O)cc2)CC1)N
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C20H32N4O3/c21-20(26)24-12-10-23(11-13-24)14-17-4-6-19(7-5-17)27-16-18(25)15-22-8-2-1-3-9-22/h4-7,18,25H,1-3,8-16H2,(H2,21,26)
• InChIKey: SVXYANDAOLDGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazine-1-carboxamide
• IUPAC传统名: 4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazine-1-carboxamide
• 别名: 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)benzyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.071402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6093192
• LogD (pH = 7.4): -0.7790645
• Log P: 0.7361154
• 摩尔折射率: 106.1855 cm^3
• 极化性: 41.345566 Å^3
• 极化表面积: 82.27 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.61
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 7