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

• ChemBase编号: 485109
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(c2ccc(C(=O)C)cc2)CCN(CC2(O)CNCCC2)CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C18H27N3O2/c1-15(22)16-3-5-17(6-4-16)21-11-9-20(10-12-21)14-18(23)7-2-8-19-13-18/h3-6,19,23H,2,7-14H2,1H3
• InChIKey: OCEOEDKSFNUOIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1224349
• LogD (pH = 7.4): -1.5670332
• Log P: 0.8208846
• 摩尔折射率: 93.057 cm^3
• 极化性: 35.83189 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.26
• LOG S: -1.58
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4