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

• ChemBase编号: 578915
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)C3OCCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-22-23-19(28-13)15-4-2-5-16(12-15)21-18(25)14-7-9-24(10-8-14)20(26)17-6-3-11-27-17/h2,4-5,12,14,17H,3,6-11H2,1H3,(H,21,25)
• InChIKey: LCILEETWSVUTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2909832
• LogD (pH = 7.4): 1.2909894
• Log P: 1.2909896
• 摩尔折射率: 119.5317 cm^3
• 极化性: 41.212467 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -4.3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4