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

• ChemBase编号: 328871
• 分子式: C17H20N4O3S2
• 平均质量: 392.4957
• 单一同位素质量: 392.09768252
• SMILES: s1c(nnc1C)SCC(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCO2)CSc1nnc(s1)C
• InChI: InChI=1S/C17H20N4O3S2/c1-11-19-20-17(26-11)25-9-16(22)21-6-2-3-13(8-21)18-12-4-5-14-15(7-12)24-10-23-14/h4-5,7,13,18H,2-3,6,8-10H2,1H3
• InChIKey: HDJRGPDHMLXDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: N-1,3-benzodioxol-5-yl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2447712
• LogD (pH = 7.4): 1.3526149
• Log P: 1.3541797
• 摩尔折射率: 103.1708 cm^3
• 极化性: 38.739147 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.15
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5