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

• ChemBase编号: 515989
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H22N2O2S/c1-13-4-2-3-5-16(13)24-15-8-10-21(11-9-15)19(22)17-18(14-6-7-14)23-12-20-17/h2-5,12,14-15H,6-11H2,1H3
• InChIKey: RKCOCSKVKKQPSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9662757
• LogD (pH = 7.4): 2.9662757
• Log P: 2.9662757
• 摩尔折射率: 97.0298 cm^3
• 极化性: 36.753033 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.93
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4