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

• ChemBase编号: 355278
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCCc1ncccc1C
• Canonical SMILES: COc1ccc(c(c1)CNCCc1ncccc1C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H35N3O4/c1-18-4-3-10-26-23(18)7-11-25-15-19-14-22(30-2)5-6-24(19)31-17-21(29)16-27-12-8-20(28)9-13-27/h3-6,10,14,20-21,25,28-29H,7-9,11-13,15-17H2,1-2H3
• InChIKey: YDSIXIROVAENMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045883
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.4491024
• LogD (pH = 7.4): -1.1055334
• Log P: 1.261328
• 摩尔折射率: 121.6124 cm^3
• 极化性: 47.72138 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.37
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 10