2-(5-acetylthiophen-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 719961
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(scc(c1)CC(=O)NC1CN(Cc2ncccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O2S/c1-14(23)18-9-15(13-25-18)10-19(24)21-17-6-4-8-22(12-17)11-16-5-2-3-7-20-16/h2-3,5,7,9,13,17H,4,6,8,10-12H2,1H3,(H,21,24)
• InChIKey: URBOPSMCXLHNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.65821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9081871
• LogD (pH = 7.4): 1.5514541
• Log P: 1.5707381
• 摩尔折射率: 98.541 cm^3
• 极化性: 38.166016 Å^3
• 极化表面积: 62.3 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: 1.29
• LOG S: -3.12
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6