5-methyl-2-(2-methylpropanamido)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide

• ChemBase编号: 816380
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(C(=O)NC2CCN(Cc3cnccc3)CC2)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)NC1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C23H30N4O2/c1-16(2)22(28)26-21-7-6-17(3)13-20(21)23(29)25-19-8-11-27(12-9-19)15-18-5-4-10-24-14-18/h4-7,10,13-14,16,19H,8-9,11-12,15H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: ZHXPPDMPCHRENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(2-methylpropanamido)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
• IUPAC传统名: 5-methyl-2-(2-methylpropanamido)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
• 别名: 2-(isobutyrylamino)-5-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.729808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8407396
• LogD (pH = 7.4): 2.593432
• Log P: 3.225823
• 摩尔折射率: 117.0455 cm^3
• 极化性: 44.026527 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: 2.16
• LOG S: -2.62
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6