N-(1,3-benzothiazol-2-ylmethyl)-6-[(2-ethylpiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 425719
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(CC)CCCC1)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: CCC1CCCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-2-16-7-5-6-12-26(16)14-15-10-11-17(22(28)24-15)21(27)23-13-20-25-18-8-3-4-9-19(18)29-20/h3-4,8-11,16H,2,5-7,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: DJCLUIPQOMNOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-6-[(2-ethylpiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-6-[(2-ethylpiperidin-1-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-6-[(2-ethyl-1-piperidinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.190256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30851927
• LogD (pH = 7.4): 1.4306402
• Log P: 2.4448316
• 摩尔折射率: 116.0232 cm^3
• 极化性: 45.24849 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.71
• LOG S: -4.26
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5