2-(dimethylamino)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 634132
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(noc1C)CN1CCN(C(=O)C(c2ccc(cc2)C)N(C)C)CC1
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)N1CCN(CC1)Cc1noc(n1)C)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14-5-7-16(8-6-14)18(22(3)4)19(25)24-11-9-23(10-12-24)13-17-20-15(2)26-21-17/h5-8,18H,9-13H2,1-4H3
• InChIKey: BBOKPLMKCLOFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(4-methylphenyl)ethanone
• 别名: N,N-dimethyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.64
• 极化表面积: 65.71 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10260159
• LogD (pH = 7.4): 1.5253435
• Log P: 1.835145
• 摩尔折射率: 102.3176 cm^3
• 极化性: 38.66412 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5