1,3-dimethyl-4-({4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-2-one

• ChemBase编号: 458553
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)C(N(Cc2ccc(OCC(=O)N3CCCCC3)cc2)CCN1C)C
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C20H29N3O3/c1-16-20(25)21(2)12-13-23(16)14-17-6-8-18(9-7-17)26-15-19(24)22-10-4-3-5-11-22/h6-9,16H,3-5,10-15H2,1-2H3
• InChIKey: NALBQQXVNZKLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-({4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-({4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-2-one
• 别名: 1,3-dimethyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27209786
• LogD (pH = 7.4): 1.1980106
• Log P: 1.2413625
• 摩尔折射率: 101.1312 cm^3
• 极化性: 39.271633 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5