1-[(5-ethylfuran-2-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 552531
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3oc(cc3)CC)CC2)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H26N4O2S/c1-3-19-7-8-20(28-19)14-26-11-9-16(10-12-26)21(27)23-18-6-4-5-17(13-18)22-25-24-15(2)29-22/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: GPEKZERSAQBFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-ethyl-2-furyl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38292035
• LogD (pH = 7.4): 2.1527877
• Log P: 3.1272666
• 摩尔折射率: 128.198 cm^3
• 极化性: 44.226894 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.8
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5