N-[3-(4-methylphenyl)propyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 601446
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: C(C1N(C)CCCC1)C(=O)NCCCc1ccc(cc1)C
• Canonical SMILES: O=C(CC1CCCCN1C)NCCCc1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O/c1-15-8-10-16(11-9-15)6-5-12-19-18(21)14-17-7-3-4-13-20(17)2/h8-11,17H,3-7,12-14H2,1-2H3,(H,19,21)
• InChIKey: LHTBHTKQNRANRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylphenyl)propyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[3-(4-methylphenyl)propyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-[3-(4-methylphenyl)propyl]-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.300531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.17025165
• LogD (pH = 7.4): 1.1488338
• Log P: 3.2031565
• 摩尔折射率: 88.313 cm^3
• 极化性: 34.375732 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.9
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6