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

• ChemBase编号: 486135
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)oncc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1ccno1
• InChI: InChI=1S/C16H18N2O2S/c1-12-3-2-4-14(11-12)21-13-6-9-18(10-7-13)16(19)15-5-8-17-20-15/h2-5,8,11,13H,6-7,9-10H2,1H3
• InChIKey: QDDAPQKWKFAYRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2997499
• LogD (pH = 7.4): 2.2997499
• Log P: 2.2997499
• 摩尔折射率: 85.6688 cm^3
• 极化性: 32.04112 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.86
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3