N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 743814
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(c2OCOc2ccc1)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C19H22N2O3S/c22-19(17-7-3-9-25-17)20-10-14-4-2-8-21(11-14)12-15-5-1-6-16-18(15)24-13-23-16/h1,3,5-7,9,14H,2,4,8,10-13H2,(H,20,22)
• InChIKey: DIVKVIQSLSATNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39270812
• LogD (pH = 7.4): 2.154081
• Log P: 2.8371136
• 摩尔折射率: 97.4728 cm^3
• 极化性: 37.587627 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.56
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5