3-(6-methoxynaphthalene-2-carbonyl)-1-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 325072
• 分子式: C23H23NO3S
• 平均质量: 393.49862
• 单一同位素质量: 393.1398646
• SMILES: C(=O)(c1c(ccs1)C)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C23H23NO3S/c1-15-9-11-28-22(15)23(26)24-10-3-4-19(14-24)21(25)18-6-5-17-13-20(27-2)8-7-16(17)12-18/h5-9,11-13,19H,3-4,10,14H2,1-2H3
• InChIKey: LNLAWVDDMHSPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (6-methoxy-2-naphthyl){1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.31619
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5126038
• LogD (pH = 7.4): 4.5126038
• Log P: 4.5126038
• 摩尔折射率: 111.8193 cm^3
• 极化性: 43.570824 Å^3
• 极化表面积: 46.61 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: 4.55
• LOG S: -5.51
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3