1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butane-1,2-dione

• ChemBase编号: 768787
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C(=O)CC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCC(=O)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H34N4O3/c1-3-18(25)20(27)22-9-6-17(7-10-22)24-8-4-5-16(15-24)19(26)23-13-11-21(2)12-14-23/h16-17H,3-15H2,1-2H3
• InChIKey: LWRYEKDLQKMUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butane-1,2-dione
• IUPAC传统名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butane-1,2-dione
• 别名: 1-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-1-oxobutan-2-one

理论计算性质

JChem

• Acid pKa: 19.32899
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.401939
• LogD (pH = 7.4): -1.4200902
• Log P: 0.15017265
• 摩尔折射率: 105.5769 cm^3
• 极化性: 40.937458 Å^3
• 极化表面积: 64.17 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: 0
• Log P: -0.32
• LOG S: -3.0
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4