methyl 4-(2-{[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 533600
• 分子式: C20H24N4O4S
• 平均质量: 416.49396
• 单一同位素质量: 416.15182627
• SMILES: N1(C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1)C(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H24N4O4S/c1-13-22-23-20(29-13)14-6-5-7-15(12-14)21-19(27)16-8-3-4-11-24(16)17(25)9-10-18(26)28-2/h5-7,12,16H,3-4,8-11H2,1-2H3,(H,21,27)
• InChIKey: YBZQGIVTFQXMRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(2-{[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-[2-({[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]amino}carbonyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 13.080674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2853028
• LogD (pH = 7.4): 1.2853084
• Log P: 1.2853093
• 摩尔折射率: 121.0444 cm^3
• 极化性: 42.04117 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.61
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6