N-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 860099
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)CNC(=O)c2cccs2)cc2c1OCO2
• InChI: InChI=1S/C20H24N2O4S/c1-24-16-8-15(9-17-19(16)26-13-25-17)12-22-6-2-4-14(11-22)10-21-20(23)18-5-3-7-27-18/h3,5,7-9,14H,2,4,6,10-13H2,1H3,(H,21,23)
• InChIKey: JGILILHNLHRVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38027072
• LogD (pH = 7.4): 2.116137
• Log P: 2.6794424
• 摩尔折射率: 103.936 cm^3
• 极化性: 40.124825 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.38
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5