N-[2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 518021
• 分子式: C26H33FN2O3S
• 平均质量: 472.6152232
• 单一同位素质量: 472.21959215
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)scc2c1CCCC2
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1scc2c1CCCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H33FN2O3S/c1-28(24(30)16-32-2)23(15-18-7-9-21(27)10-8-18)19-11-13-29(14-12-19)26(31)25-22-6-4-3-5-20(22)17-33-25/h7-10,17,19,23H,3-6,11-16H2,1-2H3
• InChIKey: JEHVSWQXFUSSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• 别名: N-{2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]ethyl}-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3921566
• LogD (pH = 7.4): 4.3921566
• Log P: 4.3921566
• 摩尔折射率: 129.5498 cm^3
• 极化性: 49.01443 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6