3-hydroxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 775469
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCO)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: OCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H34N4O3/c1-20-10-12-22(13-11-20)19(26)16-3-2-7-23(15-16)17-4-8-21(9-5-17)18(25)6-14-24/h16-17,24H,2-15H2,1H3
• InChIKey: PEUCKFBLUVUALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-hydroxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 3-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.2471867
• LogD (pH = 7.4): -3.6351225
• Log P: -1.4198182
• 摩尔折射率: 102.0056 cm^3
• 极化性: 39.64417 Å^3
• 极化表面积: 67.33 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.87
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4