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

• ChemBase编号: 702687
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCc1c(C)cccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-18-7-5-9-20(15-18)16-25-14-6-12-23(27,22(25)26)17-24-13-11-21-10-4-3-8-19(21)2/h3-5,7-10,15,24,27H,6,11-14,16-17H2,1-2H3
• InChIKey: RXVMGPPLKZJNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(2-methylphenyl)ethyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[2-(2-methylphenyl)ethyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-({[2-(2-methylphenyl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6004189
• LogD (pH = 7.4): 1.9685581
• Log P: 3.6935742
• 摩尔折射率: 109.9995 cm^3
• 极化性: 42.586853 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.22
• LOG S: -4.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7