2,3-dimethoxy-N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 411255
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: c1(C(=O)NCC2CN(Cc3sc(cc3)C)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H28N2O3S/c1-15-9-10-17(27-15)14-23-11-5-6-16(13-23)12-22-21(24)18-7-4-8-19(25-2)20(18)26-3/h4,7-10,16H,5-6,11-14H2,1-3H3,(H,22,24)
• InChIKey: JSPGABGYOOZCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 2,3-dimethoxy-N-({1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.821187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33760628
• LogD (pH = 7.4): 1.9254793
• Log P: 3.5443985
• 摩尔折射率: 109.6886 cm^3
• 极化性: 41.8976 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.28
• LOG S: -4.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5