4-{3-[4-(dimethylamino)phenyl]propanoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 852826
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)CCc1ccc(N(C)C)cc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)CCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)14-22-12-13-23(16(3)20(22)25)19(24)11-8-17-6-9-18(10-7-17)21(4)5/h6-7,9-10,15-16H,8,11-14H2,1-5H3
• InChIKey: ZCTGFZYRNQMWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(dimethylamino)phenyl]propanoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{3-[4-(dimethylamino)phenyl]propanoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-{3-[4-(dimethylamino)phenyl]propanoyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4621015
• LogD (pH = 7.4): 2.5625086
• Log P: 2.5639515
• 摩尔折射率: 101.9801 cm^3
• 极化性: 38.935364 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.2
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6