1-(azepan-1-yl)-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 564070
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(=O)N2CCCCCC2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-17-6-7-18(22-16-17)21(27)10-14-24(15-11-21)20(26)9-8-19(25)23-12-4-2-3-5-13-23/h6-7,16,27H,2-5,8-15H2,1H3
• InChIKey: DZVIAAVSDLGNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(azepan-1-yl)-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-azepan-1-yl-4-oxobutanoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7065814
• LogD (pH = 7.4): 0.82343817
• Log P: 0.8251716
• 摩尔折射率: 104.25 cm^3
• 极化性: 40.402046 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.08
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4