2-(morpholin-3-yl)-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 703563
• 分子式: C13H18F3N5O2S
• 平均质量: 365.3745296
• 单一同位素质量: 365.1133305
• SMILES: c1(sc(nn1)N1CCN(C(=O)CC2NCCOC2)CC1)C(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)c1nnc(s1)C(F)(F)F)CC1NCCOC1
• InChI: InChI=1S/C13H18F3N5O2S/c14-13(15,16)11-18-19-12(24-11)21-4-2-20(3-5-21)10(22)7-9-8-23-6-1-17-9/h9,17H,1-8H2
• InChIKey: RNSMTKOESIXZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-3-yl)-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethanone
• 别名: 3-(2-oxo-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-piperazinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8319055
• LogD (pH = 7.4): -0.11539182
• Log P: 0.45672294
• 摩尔折射率: 82.6417 cm^3
• 极化性: 30.247633 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.41
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3