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

• ChemBase编号: 528263
• 分子式: C22H21NO2S
• 平均质量: 363.47264
• 单一同位素质量: 363.12929992
• SMILES: C(=O)(c1c(ccs1)C)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H21NO2S/c1-15-11-13-26-21(15)22(25)23-12-5-8-17(14-23)20(24)19-10-4-7-16-6-2-3-9-18(16)19/h2-4,6-7,9-11,13,17H,5,8,12,14H2,1H3
• InChIKey: TYRKRNZHSZBDJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.176245
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6702747
• LogD (pH = 7.4): 4.6702747
• Log P: 4.6702747
• 摩尔折射率: 105.3561 cm^3
• 极化性: 41.066196 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: -4.95
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3