N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 692753
• 分子式: C27H27FN2O3S
• 平均质量: 478.5782832
• 单一同位素质量: 478.17264195
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cscc3)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccsc1)NCCc1ccccc1F
• InChI: InChI=1S/C27H27FN2O3S/c28-23-4-2-1-3-20(23)7-11-29-26(31)25-16-21-15-22(5-6-24(21)33-25)27(32)9-12-30(13-10-27)17-19-8-14-34-18-19/h1-6,8,14-16,18,32H,7,9-13,17H2,(H,29,31)
• InChIKey: NAMXIRPWHODCRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1502947
• LogD (pH = 7.4): 2.911367
• Log P: 3.970663
• 摩尔折射率: 132.2107 cm^3
• 极化性: 51.17569 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 4.1
• LOG S: -6.95
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7