1-(3-hydroxypiperidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 776928
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H29N3O2/c1-16-4-2-5-17(14-16)21-12-10-20(11-13-21)9-7-19(24)22-8-3-6-18(23)15-22/h2,4-5,14,18,23H,3,6-13,15H2,1H3
• InChIKey: CJQLVJAAXVIOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypiperidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(3-hydroxypiperidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.867497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.006126
• LogD (pH = 7.4): 0.7667809
• Log P: 1.5726987
• 摩尔折射率: 97.481 cm^3
• 极化性: 37.227802 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.91
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4