5-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 552685
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)sc(cc1)C(=O)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C(=O)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2S/c1-14(24)18-9-10-19(26-18)20(25)22(2)16-7-5-11-23(13-16)12-15-6-3-4-8-17(15)21/h3-4,6,8-10,16H,5,7,11-13H2,1-2H3
• InChIKey: WMKHHXWSTGCLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-acetyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.686599
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4950454
• LogD (pH = 7.4): 3.2022645
• Log P: 3.2255907
• 摩尔折射率: 102.0659 cm^3
• 极化性: 38.543747 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5