1-(2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 416749
• 分子式: C21H23NO2S
• 平均质量: 353.47782
• 单一同位素质量: 353.14494998
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H23NO2S/c1-15-7-3-6-10-20(15)25-17-11-13-22(14-12-17)21(24)19-9-5-4-8-18(19)16(2)23/h3-10,17H,11-14H2,1-2H3
• InChIKey: CRMVCTFVUPTRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[2-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.479945
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5728507
• LogD (pH = 7.4): 3.572851
• Log P: 3.572851
• 摩尔折射率: 104.7521 cm^3
• 极化性: 39.782696 Å^3
• 极化表面积: 37.38 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: 2.55
• LOG S: -3.96
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4