1-(4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 593272
• 分子式: C19H21NO2S2
• 平均质量: 359.50554
• 单一同位素质量: 359.10137092
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)cc(sc1)C(=O)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO2S2/c1-13-4-3-5-17(10-13)24-16-6-8-20(9-7-16)19(22)15-11-18(14(2)21)23-12-15/h3-5,10-12,16H,6-9H2,1-2H3
• InChIKey: FTOFTJUXGSQWOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({4-[(3-methylphenyl)thio]piperidin-1-yl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.763558
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.485732
• LogD (pH = 7.4): 3.485732
• Log P: 3.4857323
• 摩尔折射率: 101.642 cm^3
• 极化性: 38.459293 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: 3.41
• LOG S: -4.73
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4