1-{4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl}-3-methylbutan-1-one

• ChemBase编号: 865483
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCN(C(=O)CC(C)C)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)C(=O)C(c1cccc(c1)C)N(C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)13-18(24)22-9-11-23(12-10-22)20(25)19(21(4)5)17-8-6-7-16(3)14-17/h6-8,14-15,19H,9-13H2,1-5H3
• InChIKey: WOWADGKLKLATIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl}-3-methylbutan-1-one
• 别名: N,N-dimethyl-2-[4-(3-methylbutanoyl)-1-piperazinyl]-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37216833
• LogD (pH = 7.4): 1.9648548
• Log P: 2.2645507
• 摩尔折射率: 101.1852 cm^3
• 极化性: 39.243073 Å^3
• 极化表面积: 43.86 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: 2.93
• LOG S: -4.22
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5