N-cyclopentyl-4-oxo-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}butanamide

• ChemBase编号: 702058
• 分子式: C16H22F3N5O2S
• 平均质量: 405.4383896
• 单一同位素质量: 405.14463063
• SMILES: c1(sc(nn1)N1CCN(C(=O)CCC(=O)NC2CCCC2)CC1)C(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)c1nnc(s1)C(F)(F)F)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C16H22F3N5O2S/c17-16(18,19)14-21-22-15(27-14)24-9-7-23(8-10-24)13(26)6-5-12(25)20-11-3-1-2-4-11/h11H,1-10H2,(H,20,25)
• InChIKey: NMPJDRSJQFJORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}butanamide
• 别名: N-cyclopentyl-4-oxo-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 15.065063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4662908
• LogD (pH = 7.4): 1.4662911
• Log P: 1.4662911
• 摩尔折射率: 95.0887 cm^3
• 极化性: 34.704727 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.71
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5