2-[4-(dimethylamino)phenyl]-1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 823199
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H31N3O/c1-6-17-14-21(11-12-22(17)15(2)3)19(23)13-16-7-9-18(10-8-16)20(4)5/h7-10,15,17H,6,11-14H2,1-5H3
• InChIKey: WEBWEENAFUEQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-(3-ethyl-4-isopropylpiperazin-1-yl)ethanone
• 别名: 4-[2-(3-ethyl-4-isopropyl-1-piperazinyl)-2-oxoethyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15457909
• LogD (pH = 7.4): 2.012398
• Log P: 2.9190474
• 摩尔折射率: 97.5701 cm^3
• 极化性: 37.425125 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5