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

• ChemBase编号: 790095
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: s1c(nnc1N)SCC(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)CSc1nnc(s1)N
• InChI: InChI=1S/C17H22N4O2S2/c1-12-5-2-3-7-14(12)23-10-13-6-4-8-21(9-13)15(22)11-24-17-20-19-16(18)25-17/h2-3,5,7,13H,4,6,8-11H2,1H3,(H2,18,19)
• InChIKey: UMUDBYMUFVWMCT-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-(2-methylphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]ethanone
• 别名: 5-[(2-{3-[(2-methylphenoxy)methyl]piperidin-1-yl}-2-oxoethyl)thio]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3909304
• LogD (pH = 7.4): 2.390932
• Log P: 2.390932
• 摩尔折射率: 103.3875 cm^3
• 极化性: 38.74258 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6