1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 591883
• 分子式: C20H23NO3S2
• 平均质量: 389.53152
• 单一同位素质量: 389.1119356
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C20H23NO3S2/c1-24-13-17-9-10-18(26-17)20(23)21-11-3-4-15(12-21)19(22)14-5-7-16(25-2)8-6-14/h5-10,15H,3-4,11-13H2,1-2H3
• InChIKey: QSIYSSOIUSUWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: (1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.390593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8038101
• LogD (pH = 7.4): 3.8038101
• Log P: 3.8038101
• 摩尔折射率: 107.9748 cm^3
• 极化性: 41.065266 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.77
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4