4-(3-methylpiperidin-1-yl)-3-[2-(pyridin-4-ylsulfanyl)acetamido]benzamide

• ChemBase编号: 498171
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(c2c(NC(=O)CSc3ccncc3)cc(C(=O)N)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)CSc1ccncc1)C(=O)N
• InChI: InChI=1S/C20H24N4O2S/c1-14-3-2-10-24(12-14)18-5-4-15(20(21)26)11-17(18)23-19(25)13-27-16-6-8-22-9-7-16/h4-9,11,14H,2-3,10,12-13H2,1H3,(H2,21,26)(H,23,25)
• InChIKey: OALFZLJFSZMBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylpiperidin-1-yl)-3-[2-(pyridin-4-ylsulfanyl)acetamido]benzamide
• IUPAC传统名: 4-(3-methylpiperidin-1-yl)-3-[2-(pyridin-4-ylsulfanyl)acetamido]benzamide
• 别名: 4-(3-methylpiperidin-1-yl)-3-{[(pyridin-4-ylthio)acetyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.025131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0552568
• LogD (pH = 7.4): 2.1572554
• Log P: 2.1587648
• 摩尔折射率: 111.2901 cm^3
• 极化性: 41.244045 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.28
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6