1-(3-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 784795
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C2CCN(Cc3cc(C(=O)C)ccc3)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H28N2O2/c1-15(22)17-4-2-3-16(13-17)14-20-9-5-18(6-10-20)21-11-7-19(23)8-12-21/h2-4,13,18-19,23H,5-12,14H2,1H3
• InChIKey: SXSLYVJEHUSGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-{3-[(4-hydroxy-1,4'-bipiperidin-1'-yl)methyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.125626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9779425
• LogD (pH = 7.4): -0.8602802
• Log P: 0.81715584
• 摩尔折射率: 94.1789 cm^3
• 极化性: 36.53683 Å^3
• 极化表面积: 43.78 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: 0.95
• LOG S: -1.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4