N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 855729
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N(CC1CN(CCC1)C)C)CCC(=O)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)CCC(=O)c1ccccc1)C
• InChI: InChI=1S/C18H26N2O2/c1-19-12-6-7-15(13-19)14-20(2)18(22)11-10-17(21)16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
• InChIKey: SJRBQSORQHOGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-oxo-4-phenylbutanamide
• 别名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.977471
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1327062
• LogD (pH = 7.4): 0.6412828
• Log P: 1.5251292
• 摩尔折射率: 89.14 cm^3
• 极化性: 34.48646 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.91
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6