1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 612435
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(nnc(o1)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1nnc(o1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C16H19N3O2S/c1-11-5-3-4-6-14(11)22-13-7-9-19(10-8-13)16(20)15-18-17-12(2)21-15/h3-6,13H,7-10H2,1-2H3
• InChIKey: UNINLGCBGDPNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4972527
• LogD (pH = 7.4): 1.4972527
• Log P: 1.4972527
• 摩尔折射率: 89.1928 cm^3
• 极化性: 32.950375 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.36
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3