4-(benzyloxy)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 679264
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCCOCc2ccccc2)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-20-10-14-22(15-11-20)19-8-12-23(13-9-19)21(25)7-4-16-26-17-18-5-2-1-3-6-18/h1-3,5-6,19-20,24H,4,7-17H2
• InChIKey: QGBTWVUHMLKPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]butan-1-one
• 别名: 1'-[4-(benzyloxy)butanoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.396064
• LogD (pH = 7.4): -0.83611023
• Log P: 0.83795506
• 摩尔折射率: 103.9551 cm^3
• 极化性: 40.535625 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7