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

• ChemBase编号: 430667
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1onc(c1)C(C)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H25N5O3S/c1-13(2)17-12-19(30-26-17)22(29)27-10-5-4-9-18(27)20(28)23-16-8-6-7-15(11-16)21-25-24-14(3)31-21/h6-8,11-13,18H,4-5,9-10H2,1-3H3,(H,23,28)
• InChIKey: WIYIQHGOCCORHQ-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-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8281586
• LogD (pH = 7.4): 2.8281648
• Log P: 2.8281658
• 摩尔折射率: 131.1649 cm^3
• 极化性: 44.71231 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.49
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4