1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 379119
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COCC2OCCC2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)COCC1CCCO1
• InChI: InChI=1S/C19H28N2O3/c1-15-5-7-17(8-6-15)20-9-10-21(16(2)12-20)19(22)14-23-13-18-4-3-11-24-18/h5-8,16,18H,3-4,9-14H2,1-2H3
• InChIKey: DIHDRPSMDNKELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 2-methyl-4-(4-methylphenyl)-1-[(tetrahydro-2-furanylmethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.766376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.315786
• LogD (pH = 7.4): 2.3295887
• Log P: 2.3297675
• 摩尔折射率: 94.976 cm^3
• 极化性: 36.468655 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5