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

• ChemBase编号: 474677
• 分子式: C24H39N3O4
• 平均质量: 433.58416
• 单一同位素质量: 433.29405674
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCCN2CCCCC2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCN1CCCCC1)O
• InChI: InChI=1S/C24H39N3O4/c1-30-24(29)21-9-14-27(15-10-21)18-22(28)19-31-23-7-5-20(6-8-23)17-25-11-16-26-12-3-2-4-13-26/h5-8,21-22,25,28H,2-4,9-19H2,1H3
• InChIKey: FOAYCZAQWZITSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-hydroxy-3-[4-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-hydroxy-3-[4-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• 别名: methyl 1-{2-hydroxy-3-[4-({[2-(1-piperidinyl)ethyl]amino}methyl)phenoxy]propyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9007561
• LogD (pH = 7.4): -0.7430096
• Log P: 1.8502483
• 摩尔折射率: 123.0629 cm^3
• 极化性: 48.655678 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.31
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 11