N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 655889
• 分子式: C28H29FN2O3S
• 平均质量: 492.6048632
• 单一同位素质量: 492.18829202
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(ccs3)C)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1sccc1C)NCCc1ccccc1F
• InChI: InChI=1S/C28H29FN2O3S/c1-19-9-15-35-26(19)18-31-13-10-28(33,11-14-31)22-6-7-24-21(16-22)17-25(34-24)27(32)30-12-8-20-4-2-3-5-23(20)29/h2-7,9,15-17,33H,8,10-14,18H2,1H3,(H,30,32)
• InChIKey: RCWUXIUEBYSREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.813962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3986746
• LogD (pH = 7.4): 2.975672
• Log P: 4.6165237
• 摩尔折射率: 137.036 cm^3
• 极化性: 52.93505 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: 4.55
• LOG S: -7.32
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7