N-benzyl-2-[methyl(piperidin-4-yl)amino]-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 545535
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N(Cc1nc(ccc1)C)Cc1ccccc1)CN(C1CCNCC1)C
• Canonical SMILES: Cc1cccc(n1)CN(C(=O)CN(C1CCNCC1)C)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-18-7-6-10-20(24-18)16-26(15-19-8-4-3-5-9-19)22(27)17-25(2)21-11-13-23-14-12-21/h3-10,21,23H,11-17H2,1-2H3
• InChIKey: BWOXZWDQHWFMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[methyl(piperidin-4-yl)amino]-N-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: N-benzyl-2-[methyl(piperidin-4-yl)amino]-N-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: N~1~-benzyl-N~2~-methyl-N~1~-[(6-methylpyridin-2-yl)methyl]-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.040922
• LogD (pH = 7.4): -1.3616599
• Log P: 1.3964363
• 摩尔折射率: 108.9823 cm^3
• 极化性: 42.751637 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.31
• LOG S: -2.54
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7