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

• ChemBase编号: 547836
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: N1(C(=O)C2CCOCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CCOCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H26N4O3S/c1-14-23-24-20(29-14)16-5-4-6-17(13-16)22-19(26)18-7-2-3-10-25(18)21(27)15-8-11-28-12-9-15/h4-6,13,15,18H,2-3,7-12H2,1H3,(H,22,26)
• InChIKey: MSRCDIUSDOREPI-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-(oxane-4-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxane-4-carbonyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.080668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7355512
• LogD (pH = 7.4): 1.7355573
• Log P: 1.7355583
• 摩尔折射率: 124.1327 cm^3
• 极化性: 43.047306 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: 1.04
• LOG S: -5.19
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4