N-(3-methylphenyl)-3-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]propanamide

• ChemBase编号: 347607
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-19-6-5-9-22(18-19)25-23(27)12-10-21-14-16-26(17-15-21)24(28)13-11-20-7-3-2-4-8-20/h2-9,18,21H,10,12,14-17H2,1H3,(H,25,27)
• InChIKey: FWZDXKBPZLJQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]propanamide
• 别名: N-(3-methylphenyl)-3-[1-(3-phenyl-2-propynoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.446617
• LogD (pH = 7.4): 4.446617
• Log P: 4.4466176
• 摩尔折射率: 110.9404 cm^3
• 极化性: 42.520435 Å^3
• 极化表面积: 49.41 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: 3.92
• LOG S: -6.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6