3-(3-{[(3-hydroxypropyl)amino]methyl}phenyl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 503700
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c1(c2cc(CNCCCO)ccc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: OCCCNCc1cccc(c1)c1cc(O)cc(c1)CCC1CCCCN1
• InChI: InChI=1S/C23H32N2O2/c26-12-4-10-24-17-19-5-3-6-20(14-19)21-13-18(15-23(27)16-21)8-9-22-7-1-2-11-25-22/h3,5-6,13-16,22,24-27H,1-2,4,7-12,17H2
• InChIKey: JZMPXXYTIFEHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[(3-hydroxypropyl)amino]methyl}phenyl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(3-{[(3-hydroxypropyl)amino]methyl}phenyl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3'-{[(3-hydroxypropyl)amino]methyl}-5-(2-piperidin-2-ylethyl)biphenyl-3-ol

理论计算性质

Provided by Chembridge

• Log P: 3.34
• LOG S: -3.15
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 4

JChem

• 摩尔折射率: 111.997 cm^3
• 极化性: 45.072803 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 9.8934
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.9525611
• LogD (pH = 7.4): -1.2990054
• Log P: 2.5840902