1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 335360
• 分子式: C21H27NO3S
• 平均质量: 373.50898
• 单一同位素质量: 373.17116473
• SMILES: c1(C(=O)C2CN(Cc3cc(c(cc3)OC)COC)CCC2)c(ccs1)C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H27NO3S/c1-15-8-10-26-21(15)20(23)17-5-4-9-22(13-17)12-16-6-7-19(25-3)18(11-16)14-24-2/h6-8,10-11,17H,4-5,9,12-14H2,1-3H3
• InChIKey: VAPQYQLYOBXDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: {1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.578492
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9956837
• LogD (pH = 7.4): 3.6551988
• Log P: 4.042308
• 摩尔折射率: 106.6071 cm^3
• 极化性: 40.970364 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.45
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5