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

• ChemBase编号: 832014
• 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(c(c3)C)C)CC2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H26N4O2S/c1-14-11-20(28-15(14)2)13-26-9-7-17(8-10-26)21(27)23-19-6-4-5-18(12-19)22-25-24-16(3)29-22/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,23,27)
• InChIKey: JEKWAFDNZJYDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(4,5-dimethyl-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: 13.732847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26206857
• LogD (pH = 7.4): 2.0171251
• Log P: 3.1181655
• 摩尔折射率: 128.7152 cm^3
• 极化性: 44.14971 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.93
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5