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

• ChemBase编号: 547229
• 分子式: C22H23N5O3S
• 平均质量: 437.51472
• 单一同位素质量: 437.15216062
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)noc(c1)C1CC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1noc(c1)C1CC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H23N5O3S/c1-13-24-25-21(31-13)15-5-4-6-16(11-15)23-20(28)18-7-2-3-10-27(18)22(29)17-12-19(30-26-17)14-8-9-14/h4-6,11-12,14,18H,2-3,7-10H2,1H3,(H,23,28)
• InChIKey: PNWZQEAVYDEBAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.075071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5424469
• LogD (pH = 7.4): 2.5424523
• Log P: 2.5424533
• 摩尔折射率: 129.4656 cm^3
• 极化性: 43.99779 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: 2.42
• LOG S: -6.54
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5