2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-phenylpropanamide

• ChemBase编号: 335592
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: C(C(=O)NCCC1CN(CCC1)C)(c1ccccc1)(C)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C18H28N2O/c1-18(2,16-9-5-4-6-10-16)17(21)19-12-11-15-8-7-13-20(3)14-15/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H,19,21)
• InChIKey: FOKWVTLCHXKNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-phenylpropanamide
• IUPAC传统名: 2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-phenylpropanamide
• 别名: 2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 16.102003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.29987827
• LogD (pH = 7.4): 1.0574393
• Log P: 3.0587037
• 摩尔折射率: 88.0301 cm^3
• 极化性: 34.453022 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.41
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5