N-(4-chlorophenyl)-5-[4-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 654783
• 分子式: C25H23ClN2O3S
• 平均质量: 466.97972
• 单一同位素质量: 466.11179129
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3sccc3)CC1)O)cc2)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C25H23ClN2O3S/c26-19-4-6-20(7-5-19)27-24(29)23-15-17-14-18(3-8-22(17)31-23)25(30)9-11-28(12-10-25)16-21-2-1-13-32-21/h1-8,13-15,30H,9-12,16H2,(H,27,29)
• InChIKey: MBRJVQTZBILLKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.625419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.572299
• LogD (pH = 7.4): 3.2890265
• Log P: 4.5688796
• 摩尔折射率: 128.774 cm^3
• 极化性: 49.88673 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 4.62
• LOG S: -6.45
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5