N-(1-benzothiophen-2-ylmethyl)-2-oxo-6-(piperidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 568339
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCCC1)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCCC1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H23N3O2S/c25-20(22-13-17-12-15-6-2-3-7-19(15)27-17)18-9-8-16(23-21(18)26)14-24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,22,25)(H,23,26)
• InChIKey: LOKMVSFOQQBCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-oxo-6-(piperidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-oxo-6-(piperidin-1-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-2-oxo-6-(1-piperidinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.174147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.03157085
• LogD (pH = 7.4): 1.7904863
• Log P: 2.4680512
• 摩尔折射率: 109.8069 cm^3
• 极化性: 42.435326 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -5.04
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5