N-tert-butyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)propanamido]benzamide

• ChemBase编号: 699300
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(c1c(c(NC(=O)C(N2CCC(CC2)C)C)ccc1)C)NC(C)(C)C
• Canonical SMILES: CC1CCN(CC1)C(C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-14-10-12-24(13-11-14)16(3)19(25)22-18-9-7-8-17(15(18)2)20(26)23-21(4,5)6/h7-9,14,16H,10-13H2,1-6H3,(H,22,25)(H,23,26)
• InChIKey: KSYDCNRKKSJLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)propanamido]benzamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)propanamido]benzamide
• 别名: N-(tert-butyl)-2-methyl-3-{[2-(4-methylpiperidin-1-yl)propanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.198361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3886762
• LogD (pH = 7.4): 3.0538607
• Log P: 3.4503016
• 摩尔折射率: 108.3564 cm^3
• 极化性: 40.858875 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: 2.98
• LOG S: -4.36
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5