3-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 580056
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(Cc2c(C)cccc2)CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O/c1-18-7-5-6-8-20(18)17-24-15-13-19(14-16-24)11-12-22(25)23-21-9-3-2-4-10-21/h2-10,19H,11-17H2,1H3,(H,23,25)
• InChIKey: HIBQOHPIJSCWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-[1-(2-methylbenzyl)-4-piperidinyl]-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203871
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1555086
• LogD (pH = 7.4): 2.341409
• Log P: 4.5686464
• 摩尔折射率: 105.4772 cm^3
• 极化性: 40.298443 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: 4.6
• LOG S: -4.62
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6