2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 348095
• 分子式: C22H22N4O2S2
• 平均质量: 438.56568
• 单一同位素质量: 438.11841796
• SMILES: s1c(nnc1N)SCC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H22N4O2S2/c23-21-24-25-22(30-21)29-12-18(27)26-10-2-4-15(11-26)20(28)17-9-8-14-7-6-13-3-1-5-16(17)19(13)14/h1,3,5,8-9,15H,2,4,6-7,10-12H2,(H2,23,24)
• InChIKey: WBNQXNBVQIPQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]ethanone
• 别名: (1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-piperidinyl)(1,2-dihydro-5-acenaphthylenyl)methanone

理论计算性质

JChem

• Acid pKa: 14.444463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2589912
• LogD (pH = 7.4): 3.2589927
• Log P: 3.258993
• 摩尔折射率: 122.4183 cm^3
• 极化性: 46.615772 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.19
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5