N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 425152
• 分子式: C28H27FN2O3S
• 平均质量: 490.5889832
• 单一同位素质量: 490.17264195
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3sccc3)C)Cc3c(F)cccc3)CC2)oc2c(c1)cccc2
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1cc2c(o1)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C28H27FN2O3S/c1-30(28(33)26-11-6-16-35-26)23(17-20-7-2-4-9-22(20)29)19-12-14-31(15-13-19)27(32)25-18-21-8-3-5-10-24(21)34-25/h2-11,16,18-19,23H,12-15,17H2,1H3
• InChIKey: BFIQPJXMRYNELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide
• 别名: N-[1-[1-(1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.047323
• LogD (pH = 7.4): 5.047323
• Log P: 5.047323
• 摩尔折射率: 135.0033 cm^3
• 极化性: 51.895363 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.74
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6