1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 488212
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-17-20-21-19(25-17)26-14-18(24)23-11-7-10-16(13-23)22(2)12-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3
• InChIKey: HDHGGEATKRWAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: N-benzyl-1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.697472
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9481815
• LogD (pH = 7.4): 0.7439682
• Log P: 2.1064944
• 摩尔折射率: 105.9741 cm^3
• 极化性: 40.305725 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.24
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6