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

• ChemBase编号: 637599
• 分子式: C19H26N4OS2
• 平均质量: 390.56594
• 单一同位素质量: 390.15480347
• SMILES: s1c(nnc1C)SCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C19H26N4OS2/c1-13(2)15-6-8-16(9-7-15)20-17-5-4-10-23(11-17)18(24)12-25-19-22-21-14(3)26-19/h6-9,13,17,20H,4-5,10-12H2,1-3H3
• InChIKey: CONSFBIMJGPJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: N-(4-isopropylphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.893615
• LogD (pH = 7.4): 2.974815
• Log P: 2.9759555
• 摩尔折射率: 111.5947 cm^3
• 极化性: 41.642487 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5