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

• ChemBase编号: 715817
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: N1(C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-21-22-19(27-13)14-6-5-7-15(12-14)20-18(25)16-8-3-4-10-23(16)17(24)9-11-26-2/h5-7,12,16H,3-4,8-11H2,1-2H3,(H,20,25)
• InChIKey: YRDOFCNGLXSTEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.84
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3774372
• LogD (pH = 7.4): 1.3774427
• Log P: 1.3774437
• 摩尔折射率: 116.5348 cm^3
• 极化性: 40.096622 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.080674
• 质子受体: 5