3-hydroxy-1-methyl-3-({[(2-phenylphenyl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 613734
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(=O)C(O)(CNCc2c(c3ccccc3)cccc2)CCCN1C
• Canonical SMILES: CN1CCCC(C1=O)(O)CNCc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-22-13-7-12-20(24,19(22)23)15-21-14-17-10-5-6-11-18(17)16-8-3-2-4-9-16/h2-6,8-11,21,24H,7,12-15H2,1H3
• InChIKey: VNWMESOLWGYUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-methyl-3-({[(2-phenylphenyl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-methyl-3-({[(2-phenylphenyl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-{[(2-biphenylylmethyl)amino]methyl}-3-hydroxy-1-methyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.454906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75060874
• LogD (pH = 7.4): 0.69925725
• Log P: 2.3008225
• 摩尔折射率: 95.6857 cm^3
• 极化性: 38.672493 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -2.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5