3-({[(2,5-dimethylphenyl)methyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 633984
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCc1c(ccc(c1)C)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1cc(C)ccc1C
• InChI: InChI=1S/C23H30N2O3/c1-17-8-9-18(2)20(12-17)14-24-16-23(27)10-5-11-25(22(23)26)15-19-6-4-7-21(13-19)28-3/h4,6-9,12-13,24,27H,5,10-11,14-16H2,1-3H3
• InChIKey: PSLBIWOAMVDLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,5-dimethylphenyl)methyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-({[(2,5-dimethylphenyl)methyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-{[(2,5-dimethylbenzyl)amino]methyl}-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2690958
• LogD (pH = 7.4): 1.8180815
• Log P: 3.2472417
• 摩尔折射率: 111.7077 cm^3
• 极化性: 43.32324 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.17
• LOG S: -4.7
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7