4-[(3-methylphenyl)sulfanyl]-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidine

• ChemBase编号: 400350
• 分子式: C21H25NO2S2
• 平均质量: 387.5587
• 单一同位素质量: 387.13267105
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C21H25NO2S2/c1-15-4-2-5-17(14-15)25-16-9-11-22(12-10-16)21(23)20-8-7-19(26-20)18-6-3-13-24-18/h2,4-5,7-8,14,16,18H,3,6,9-13H2,1H3
• InChIKey: OKLMCTIQIKPJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidine
• 别名: 4-[(3-methylphenyl)thio]-1-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4018655
• LogD (pH = 7.4): 4.4018655
• Log P: 4.4018655
• 摩尔折射率: 109.8016 cm^3
• 极化性: 42.0387 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.39
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4