2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-oxoacetamide

• ChemBase编号: 376115
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C(=O)N)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C(=O)N
• InChI: InChI=1S/C18H31N5O3/c1-20-9-11-22(12-10-20)17(25)14-3-2-6-23(13-14)15-4-7-21(8-5-15)18(26)16(19)24/h14-15H,2-13H2,1H3,(H2,19,24)
• InChIKey: OACXSKQOQIZUNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.090707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.521151
• LogD (pH = 7.4): -3.9301217
• Log P: -1.6869314
• 摩尔折射率: 99.2211 cm^3
• 极化性: 38.413803 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.37
• LOG S: -2.0
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 3