3-(2-oxopiperidin-1-yl)-N-[(3-phenylphenyl)methyl]propanamide

• ChemBase编号: 824539
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)CCCC1)CCC(=O)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)c1ccccc1)CCN1CCCCC1=O
• InChI: InChI=1S/C21H24N2O2/c24-20(12-14-23-13-5-4-11-21(23)25)22-16-17-7-6-10-19(15-17)18-8-2-1-3-9-18/h1-3,6-10,15H,4-5,11-14,16H2,(H,22,24)
• InChIKey: XCYRBDYIKKFXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopiperidin-1-yl)-N-[(3-phenylphenyl)methyl]propanamide
• IUPAC传统名: 3-(2-oxopiperidin-1-yl)-N-[(3-phenylphenyl)methyl]propanamide
• 别名: N-(biphenyl-3-ylmethyl)-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.861701
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5920634
• LogD (pH = 7.4): 2.5920634
• Log P: 2.5920634
• 摩尔折射率: 99.0073 cm^3
• 极化性: 39.562634 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: 2.76
• LOG S: -4.01
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6