3-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 487249
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)COc2ccc(cc2)C)CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O3/c1-18-7-10-21(11-8-18)28-17-23(27)25-15-13-19(14-16-25)9-12-22(26)24-20-5-3-2-4-6-20/h2-8,10-11,19H,9,12-17H2,1H3,(H,24,26)
• InChIKey: MJGJJLZVDVIJTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5879714
• LogD (pH = 7.4): 3.5879714
• Log P: 3.5879714
• 摩尔折射率: 111.0979 cm^3
• 极化性: 42.45532 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7