1-[(5-acetylthiophen-3-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 842647
• 分子式: C25H25FN2O2S
• 平均质量: 436.5416032
• 单一同位素质量: 436.16207727
• SMILES: c1(scc(c1)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1)C(=O)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1csc(c1)C(=O)C)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C25H25FN2O2S/c1-17(29)24-12-18(16-31-24)15-28-10-8-19(9-11-28)25(30)27-23-7-3-5-21(14-23)20-4-2-6-22(26)13-20/h2-7,12-14,16,19H,8-11,15H2,1H3,(H,27,30)
• InChIKey: BMNMJWQPRVHAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-acetylthiophen-3-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-acetylthiophen-3-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-acetyl-3-thienyl)methyl]-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.846114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9434354
• LogD (pH = 7.4): 4.4547977
• Log P: 4.6825113
• 摩尔折射率: 123.9052 cm^3
• 极化性: 47.798397 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6