N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 426219
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: s1c(nnc1C)SCC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CSc1nnc(s1)C
• InChI: InChI=1S/C19H24N4OS2/c1-13-21-22-19(26-13)25-12-18(24)20-16-7-4-8-23(11-16)17-9-14-5-2-3-6-15(14)10-17/h2-3,5-6,16-17H,4,7-12H2,1H3,(H,20,24)
• InChIKey: UOTJKRCRNLULMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.894409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38255727
• LogD (pH = 7.4): 1.3871019
• Log P: 2.3642056
• 摩尔折射率: 108.5909 cm^3
• 极化性: 41.22266 Å^3
• 极化表面积: 58.12 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: 2.08
• LOG S: -4.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5