1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 480555
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: s1c(nnc1C)SCC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C17H22N4O2S2/c1-12-19-20-17(25-12)24-11-16(22)21-9-3-4-14(10-21)18-13-5-7-15(23-2)8-6-13/h5-8,14,18H,3-4,9-11H2,1-2H3
• InChIKey: BEUGLTTZELKFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: N-(4-methoxyphenyl)-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.743143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2613866
• LogD (pH = 7.4): 1.567552
• Log P: 1.573275
• 摩尔折射率: 103.8671 cm^3
• 极化性: 38.744698 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5