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

• ChemBase编号: 426751
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cn(nc3)C)CC1)O)cc2)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C27H29FN4O3/c1-31-17-20(16-30-31)18-32-11-8-27(34,9-12-32)22-5-6-24-21(14-22)15-25(35-24)26(33)29-10-7-19-3-2-4-23(28)13-19/h2-6,13-17,34H,7-12,18H2,1H3,(H,29,33)
• InChIKey: FVCSEDJNQPESRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16808076
• LogD (pH = 7.4): 1.9301798
• Log P: 2.618081
• 摩尔折射率: 144.0083 cm^3
• 极化性: 51.096367 Å^3
• 极化表面积: 83.53 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: 6
• 质子供体: 2
• Log P: 2.57
• LOG S: -6.73
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7