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

• ChemBase编号: 724727
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)CCOC)CC2)ccc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-21-22-19(27-13)15-4-3-5-16(12-15)20-18(25)14-6-9-23(10-7-14)17(24)8-11-26-2/h3-5,12,14H,6-11H2,1-2H3,(H,20,25)
• InChIKey: BWXPPUTWFSGEGO-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-4-carboxamide
• IUPAC传统名: 1-(3-methoxypropanoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-methoxypropanoyl)-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): 0.9102421
• LogD (pH = 7.4): 0.91024834
• Log P: 0.9102486
• 摩尔折射率: 116.9448 cm^3
• 极化性: 40.09674 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -4.33
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5