2-(5-acetylthiophen-3-yl)-N-[(1-benzylpiperidin-4-yl)methyl]-N-methylacetamide

• ChemBase编号: 446568
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: c1(scc(c1)CC(=O)N(CC1CCN(Cc2ccccc2)CC1)C)C(=O)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H28N2O2S/c1-17(25)21-12-20(16-27-21)13-22(26)23(2)14-19-8-10-24(11-9-19)15-18-6-4-3-5-7-18/h3-7,12,16,19H,8-11,13-15H2,1-2H3
• InChIKey: CROSQZFXQAMGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(1-benzylpiperidin-4-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(1-benzylpiperidin-4-yl)methyl]-N-methylacetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(1-benzyl-4-piperidinyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.921624
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26097664
• LogD (pH = 7.4): 1.3380473
• Log P: 2.9338126
• 摩尔折射率: 111.1556 cm^3
• 极化性: 42.740353 Å^3
• 极化表面积: 40.62 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: 2.3
• LOG S: -3.97
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7