N-benzyl-3-(1-methylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 414741
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N(C(=O)CCC1CCN(CC1)C)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-19-7-6-14-24-22(19)18-26(17-21-8-4-3-5-9-21)23(27)11-10-20-12-15-25(2)16-13-20/h3-9,14,20H,10-13,15-18H2,1-2H3
• InChIKey: VMECKYDOHIBYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(1-methylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: N-benzyl-3-(1-methylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• 别名: N-benzyl-3-(1-methylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.063836075
• LogD (pH = 7.4): 1.3210666
• Log P: 3.3630269
• 摩尔折射率: 110.749 cm^3
• 极化性: 43.073765 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7