N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-oxo-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 543665
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N(C(=O)C(=O)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C(=O)C
• InChI: InChI=1S/C23H29N3O2/c1-18-6-3-4-8-22(18)17-25-12-9-20(10-13-25)15-26(23(28)19(2)27)16-21-7-5-11-24-14-21/h3-8,11,14,20H,9-10,12-13,15-17H2,1-2H3
• InChIKey: BXAROJGQKSMPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-oxo-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-oxo-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-2-oxo-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 18.740822
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.023101984
• LogD (pH = 7.4): 1.7964046
• Log P: 2.9383855
• 摩尔折射率: 111.9839 cm^3
• 极化性: 43.12309 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.28
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7