7-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 371340
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1CCC(N2CCC(CC2)O)CC1)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H28N2O3/c1-15-12-21(25)26-20-13-16(2-3-19(15)20)14-22-8-4-17(5-9-22)23-10-6-18(24)7-11-23/h2-3,12-13,17-18,24H,4-11,14H2,1H3
• InChIKey: GTNVBSYNURKXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-4-methylchromen-2-one
• 别名: 7-[(4-hydroxy-1,4'-bipiperidin-1'-yl)methyl]-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1846235
• LogD (pH = 7.4): -1.0237441
• Log P: 1.3690168
• 摩尔折射率: 103.5487 cm^3
• 极化性: 40.006756 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.25
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3