1-(4-acetylpiperazin-1-yl)-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 736938
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(C(=O)C)CC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H27N3O2/c1-13-4-3-6-16(12-13)7-5-15(20)18-10-8-17(9-11-18)14(2)19/h13H,3-12H2,1-2H3
• InChIKey: WUEAYOSHDCKICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylpiperazin-1-yl)-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(4-acetylpiperazin-1-yl)-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 1-acetyl-4-[3-(3-methyl-1-piperidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.574912
• LogD (pH = 7.4): -2.3756845
• Log P: -0.1650721
• 摩尔折射率: 79.3226 cm^3
• 极化性: 30.849308 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: 0.61
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3