N-ethyl-2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}benzamide

• ChemBase编号: 782950
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(c2c(C(=O)NCC)cccc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: CCNC(=O)c1ccccc1c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C22H28N2O2/c1-2-23-22(26)21-9-4-3-8-20(21)17-13-16(14-19(25)15-17)10-11-18-7-5-6-12-24-18/h3-4,8-9,13-15,18,24-25H,2,5-7,10-12H2,1H3,(H,23,26)
• InChIKey: YXQZKQJYMWQJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}benzamide
• IUPAC传统名: N-ethyl-2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}benzamide
• 别名: N-ethyl-3'-hydroxy-5'-(2-piperidin-2-ylethyl)biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.70799
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.72218823
• LogD (pH = 7.4): 1.273305
• Log P: 3.1787548
• 摩尔折射率: 106.315 cm^3
• 极化性: 42.049995 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.03
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6