N-(4-methoxy-2-methylphenyl)-3-(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)propanamide

• ChemBase编号: 683831
• 分子式: C21H28N4O3S2
• 平均质量: 448.60202
• 单一同位素质量: 448.16028278
• SMILES: s1c(nnc1C)SCC(=O)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C21H28N4O3S2/c1-14-11-17(28-3)7-8-18(14)22-19(26)9-6-16-5-4-10-25(12-16)20(27)13-29-21-24-23-15(2)30-21/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: USMCKZKURKTBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-(1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.98811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.565167
• LogD (pH = 7.4): 2.565169
• Log P: 2.5651693
• 摩尔折射率: 123.1726 cm^3
• 极化性: 46.099464 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.75
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7