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

• ChemBase编号: 351209
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c1(noc(c1)C)C(=O)N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H21N5O3S/c1-12-10-17(24-28-12)20(27)25-8-6-14(7-9-25)18(26)21-16-5-3-4-15(11-16)19-23-22-13(2)29-19/h3-5,10-11,14H,6-9H2,1-2H3,(H,21,26)
• InChIKey: SDWWZQFJJJETOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6514825
• LogD (pH = 7.4): 1.6514887
• Log P: 1.6514889
• 摩尔折射率: 122.6822 cm^3
• 极化性: 41.051178 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -5.75
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4