2-(4-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}morpholin-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 646189
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(CN2C(CC(=O)NCc3cnccc3)COCC2)c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCOCC1CC(=O)NCc1cccnc1)O)C
• InChI: InChI=1S/C20H26N4O4/c1-14-20(27)18(16(12-25)10-22-14)11-24-5-6-28-13-17(24)7-19(26)23-9-15-3-2-4-21-8-15/h2-4,8,10,17,25,27H,5-7,9,11-13H2,1H3,(H,23,26)
• InChIKey: PQKYECPCXOZOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}morpholin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}morpholin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(4-{[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl}-3-morpholinyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.226851
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3742824
• LogD (pH = 7.4): -0.97217304
• Log P: -1.0065422
• 摩尔折射率: 104.5354 cm^3
• 极化性: 40.40323 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.68
• LOG S: -0.59
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7