1-{2-hydroxy-3-[3-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 618070
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(COc2cc(CNCCc3ncccc3C)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CNCCc1ncccc1C
• InChI: InChI=1S/C23H33N3O3/c1-18-4-3-10-25-23(18)7-11-24-15-19-5-2-6-22(14-19)29-17-21(28)16-26-12-8-20(27)9-13-26/h2-6,10,14,20-21,24,27-28H,7-9,11-13,15-17H2,1H3
• InChIKey: UWVHQMMDWFTVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[3-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[3-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[3-({[2-(3-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045909
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4760847
• LogD (pH = 7.4): -1.5052397
• Log P: 1.4189993
• 摩尔折射率: 115.1492 cm^3
• 极化性: 45.206093 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.72
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 10