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

• ChemBase编号: 332324
• 分子式: C14H21NO2S2
• 平均质量: 299.45204
• 单一同位素质量: 299.10137092
• SMILES: c1(C(=O)N2CC(CSC)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)CSC
• InChI: InChI=1S/C14H21NO2S2/c1-17-9-12-5-6-13(19-12)14(16)15-7-3-4-11(8-15)10-18-2/h5-6,11H,3-4,7-10H2,1-2H3
• InChIKey: QYCYPQPDZKQFQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6509314
• LogD (pH = 7.4): 2.6509314
• Log P: 2.6509314
• 摩尔折射率: 82.294 cm^3
• 极化性: 31.44238 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.96
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5