1-{4-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 697176
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)C)CCC(N2CCC(CC2)C(CCc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C1CCN(CC1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-17(24)22-15-11-20(12-16-22)23-13-9-19(10-14-23)21(25)8-7-18-5-3-2-4-6-18/h2-6,19-21,25H,7-16H2,1H3
• InChIKey: HXCIYYWVCQFPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1'-acetyl-1,4'-bipiperidin-4-yl)-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.9352665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.560621
• LogD (pH = 7.4): -0.08915732
• Log P: 1.7400004
• 摩尔折射率: 101.8915 cm^3
• 极化性: 39.77671 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5