2-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}benzamide

• ChemBase编号: 779945
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(C(=O)N)cccc1)c1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1c1ccccc1C(=O)N
• InChI: InChI=1S/C21H26N2O3/c22-21(25)19-10-3-2-8-17(19)18-9-4-5-11-20(18)26-15-16(24)14-23-12-6-1-7-13-23/h2-5,8-11,16,24H,1,6-7,12-15H2,(H2,22,25)
• InChIKey: GYAPSBHPQRVEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}benzamide
• IUPAC传统名: 2-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}benzamide
• 别名: 2'-(2-hydroxy-3-piperidin-1-ylpropoxy)biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.022004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61138844
• LogD (pH = 7.4): 1.0138451
• Log P: 2.552116
• 摩尔折射率: 102.8594 cm^3
• 极化性: 40.951035 Å^3
• 极化表面积: 75.79 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: 2.82
• LOG S: -4.19
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 7