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

• ChemBase编号: 843223
• 分子式: C23H23N3O2S2
• 平均质量: 437.57762
• 单一同位素质量: 437.12316899
• SMILES: s1c(nnc1C)SCC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H23N3O2S2/c1-14-24-25-23(30-14)29-13-20(27)26-11-3-5-17(12-26)22(28)19-10-9-16-8-7-15-4-2-6-18(19)21(15)16/h2,4,6,9-10,17H,3,5,7-8,11-13H2,1H3
• InChIKey: MVIKBCYCECHYOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.308773
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5267313
• LogD (pH = 7.4): 3.5267334
• Log P: 3.5267334
• 摩尔折射率: 122.6853 cm^3
• 极化性: 47.240517 Å^3
• 极化表面积: 63.16 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: 0
• Log P: 3.44
• LOG S: -5.37
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5