dimethyl[(5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 489129
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-6-4-5-7-15(13)25-14-8-10-22(11-9-14)18(23)17-20-19-16(24-17)12-21(2)3/h4-7,14H,8-12H2,1-3H3
• InChIKey: BFFCGPXWECXPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-[5-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)-1,3,4-oxadiazol-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6487398
• LogD (pH = 7.4): 1.3648098
• Log P: 1.3887511
• 摩尔折射率: 102.6218 cm^3
• 极化性: 38.225773 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.14
• LOG S: -3.66
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5