1-(5-methylthiophene-2-carbonyl)-3-(naphthalene-1-carbonyl)piperidine

• ChemBase编号: 568583
• 分子式: C22H21NO2S
• 平均质量: 363.47264
• 单一同位素质量: 363.12929992
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c(ccc3)cccc4)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H21NO2S/c1-15-11-12-20(26-15)22(25)23-13-5-8-17(14-23)21(24)19-10-4-7-16-6-2-3-9-18(16)19/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3
• InChIKey: NPHHCGLBOGJHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylthiophene-2-carbonyl)-3-(naphthalene-1-carbonyl)piperidine
• IUPAC传统名: 1-(5-methylthiophene-2-carbonyl)-3-(naphthalene-1-carbonyl)piperidine
• 别名: {1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}(1-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.176247
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8027143
• LogD (pH = 7.4): 4.8027143
• Log P: 4.8027143
• 摩尔折射率: 105.3712 cm^3
• 极化性: 41.070007 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.14
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3