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

• ChemBase编号: 731123
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCc1c(cncc1)C
• Canonical SMILES: COc1ccc(c(c1)CNCc1ccncc1C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H33N3O4/c1-17-12-24-8-5-18(17)13-25-14-19-11-22(29-2)3-4-23(19)30-16-21(28)15-26-9-6-20(27)7-10-26/h3-5,8,11-12,20-21,25,27-28H,6-7,9-10,13-16H2,1-2H3
• InChIKey: VCWLEDSWNVCOHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045881
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.304407
• LogD (pH = 7.4): -0.7964936
• Log P: 0.9428434
• 摩尔折射率: 117.4352 cm^3
• 极化性: 45.953568 Å^3
• 极化表面积: 87.08 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: 7
• 质子供体: 3
• Log P: 0.02
• LOG S: -1.85
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 9