5-[1-(cyclohex-3-en-1-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 524800
• 分子式: C26H30N2O3S
• 平均质量: 450.593
• 单一同位素质量: 450.19771383
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC1CC=CCC1)O)cc2)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1CCC=CC1)NCc1cccs1
• InChI: InChI=1S/C26H30N2O3S/c29-25(27-17-22-7-4-14-32-22)24-16-20-15-21(8-9-23(20)31-24)26(30)10-12-28(13-11-26)18-19-5-2-1-3-6-19/h1-2,4,7-9,14-16,19,30H,3,5-6,10-13,17-18H2,(H,27,29)
• InChIKey: PPPZFCQTXPHCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-en-1-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(cyclohex-3-en-1-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(3-cyclohexen-1-ylmethyl)-4-hydroxy-4-piperidinyl]-N-(2-thienylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.772287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27236295
• LogD (pH = 7.4): 1.3945833
• Log P: 3.6996279
• 摩尔折射率: 129.2724 cm^3
• 极化性: 50.170948 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 4.04
• LOG S: -6.67
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6