N-{3-[2-(4-hydroxypiperidin-1-yl)acetamido]phenyl}-3-phenylpropanamide

• ChemBase编号: 741540
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1cc(NC(=O)CCc2ccccc2)ccc1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)Nc1cccc(c1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-20-11-13-25(14-12-20)16-22(28)24-19-8-4-7-18(15-19)23-21(27)10-9-17-5-2-1-3-6-17/h1-8,15,20,26H,9-14,16H2,(H,23,27)(H,24,28)
• InChIKey: KWTYUEQOBNLKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(4-hydroxypiperidin-1-yl)acetamido]phenyl}-3-phenylpropanamide
• IUPAC传统名: N-{3-[2-(4-hydroxypiperidin-1-yl)acetamido]phenyl}-3-phenylpropanamide
• 别名: N-(3-{[(4-hydroxypiperidin-1-yl)acetyl]amino}phenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.158193
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.67538106
• LogD (pH = 7.4): 1.8512683
• Log P: 1.9371331
• 摩尔折射率: 112.2602 cm^3
• 极化性: 42.146664 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -3.19
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7