5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}thiophene-3-carboxamide

• ChemBase编号: 636135
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O3S/c1-14(23)19-10-16(13-26-19)20(24)21-17-6-4-8-22(12-17)11-15-5-3-7-18(9-15)25-2/h3,5,7,9-10,13,17H,4,6,8,11-12H2,1-2H3,(H,21,24)
• InChIKey: WREACEIMMFKXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-[1-(3-methoxybenzyl)-3-piperidinyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.223864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3045572
• LogD (pH = 7.4): 2.4827068
• Log P: 2.569102
• 摩尔折射率: 103.6319 cm^3
• 极化性: 39.540894 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5