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

• ChemBase编号: 668923
• 分子式: C16H24F3N5OS
• 平均质量: 391.4548696
• 单一同位素质量: 391.16536607
• SMILES: c1(sc(nn1)N1CCN(CCC(=O)N2CC(CCC2)C)CC1)C(F)(F)F
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C16H24F3N5OS/c1-12-3-2-5-24(11-12)13(25)4-6-22-7-9-23(10-8-22)15-21-20-14(26-15)16(17,18)19/h12H,2-11H2,1H3
• InChIKey: ZDTJOVNYIZNLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7778541
• LogD (pH = 7.4): 2.088788
• Log P: 2.2138433
• 摩尔折射率: 95.8053 cm^3
• 极化性: 34.87611 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.32
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4