N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 858062
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-15(23)18-7-2-5-16(11-18)13-22-9-3-6-17(14-22)12-21-20(24)19-8-4-10-25-19/h2,4-5,7-8,10-11,17H,3,6,9,12-14H2,1H3,(H,21,24)
• InChIKey: BZLRXSWZPHBYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(3-acetylbenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.150684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6248883
• LogD (pH = 7.4): 2.319537
• Log P: 2.7715278
• 摩尔折射率: 102.1087 cm^3
• 极化性: 38.841312 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: 2.6
• LOG S: -4.13
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6