5-acetyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-3-carboxamide

• ChemBase编号: 605048
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H21N3O2S/c1-13(22)17-10-14(12-24-17)18(23)20-15-5-8-21(9-6-15)11-16-4-2-3-7-19-16/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3,(H,20,23)
• InChIKey: CEIOLXLZCBHFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.235611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15569119
• LogD (pH = 7.4): 1.0888795
• Log P: 1.1331698
• 摩尔折射率: 94.7104 cm^3
• 极化性: 36.12828 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -1.99
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5