4-(3-methylpiperidin-1-yl)-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetamido]benzamide

• ChemBase编号: 678228
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(c2c(NC(=O)CC3=CCNCC3)cc(C(=O)N)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)CC1=CCNCC1)C(=O)N
• InChI: InChI=1S/C20H28N4O2/c1-14-3-2-10-24(13-14)18-5-4-16(20(21)26)12-17(18)23-19(25)11-15-6-8-22-9-7-15/h4-6,12,14,22H,2-3,7-11,13H2,1H3,(H2,21,26)(H,23,25)
• InChIKey: VLQXAFWBHCPSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylpiperidin-1-yl)-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetamido]benzamide
• IUPAC传统名: 4-(3-methylpiperidin-1-yl)-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetamido]benzamide
• 别名: 4-(3-methylpiperidin-1-yl)-3-[(1,2,3,6-tetrahydropyridin-4-ylacetyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.285893
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7595615
• LogD (pH = 7.4): -0.7359698
• Log P: 1.4274867
• 摩尔折射率: 106.7443 cm^3
• 极化性: 39.26284 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 1.85
• LOG S: -3.38
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5