N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 760996
• 分子式: C27H26N2O5S
• 平均质量: 490.57074
• 单一同位素质量: 490.15624294
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cscc3)CC1)O)cc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccsc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26N2O5S/c30-26(28-14-18-1-3-23-24(11-18)33-17-32-23)25-13-20-12-21(2-4-22(20)34-25)27(31)6-8-29(9-7-27)15-19-5-10-35-16-19/h1-5,10-13,16,31H,6-9,14-15,17H2,(H,28,30)
• InChIKey: DWRKNKAERRXPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(3-thienylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.808621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34217513
• LogD (pH = 7.4): 2.1032488
• Log P: 3.1625335
• 摩尔折射率: 133.0062 cm^3
• 极化性: 52.14824 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.73
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6