N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenoxy)piperidine-1-carboxamide

• ChemBase编号: 315375
• 分子式: C18H23FN4O3S
• 平均质量: 394.4636232
• 单一同位素质量: 394.14748984
• SMILES: c1(sc(nn1)CCOCC)NC(=O)N1CC(Oc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)N1CCCC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O3S/c1-2-25-11-9-16-21-22-17(27-16)20-18(24)23-10-3-4-15(12-23)26-14-7-5-13(19)6-8-14/h5-8,15H,2-4,9-12H2,1H3,(H,20,22,24)
• InChIKey: LOGUSSJOYCHUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenoxy)piperidine-1-carboxamide
• IUPAC传统名: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenoxy)piperidine-1-carboxamide
• 别名: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.282497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5791314
• LogD (pH = 7.4): 2.5785983
• Log P: 2.5791388
• 摩尔折射率: 102.5175 cm^3
• 极化性: 37.958782 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.24
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7