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

• ChemBase编号: 534055
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n1c(noc1C)CN1CCN(C(=O)C(c2cc(F)ccc2)N(C)C)CC1
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)Cc1noc(n1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H24FN5O2/c1-13-20-16(21-26-13)12-23-7-9-24(10-8-23)18(25)17(22(2)3)14-5-4-6-15(19)11-14/h4-6,11,17H,7-10,12H2,1-3H3
• InChIKey: ZNVHMESCQWTEFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0060133925
• LogD (pH = 7.4): 1.3492262
• Log P: 1.4823087
• 摩尔折射率: 97.4928 cm^3
• 极化性: 36.60429 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.32
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5