3-{[benzyl(methyl)amino]methyl}-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 709955
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1ccccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-19(2)22-12-10-21(11-13-22)17-26-15-7-14-24(28,23(26)27)18-25(3)16-20-8-5-4-6-9-20/h4-6,8-13,19,28H,7,14-18H2,1-3H3
• InChIKey: YVQXMZKIPPYHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[benzyl(methyl)amino]methyl}-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-{[benzyl(methyl)amino]methyl}-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-{[benzyl(methyl)amino]methyl}-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88666344
• LogD (pH = 7.4): 2.5428534
• Log P: 4.0061274
• 摩尔折射率: 114.6476 cm^3
• 极化性: 44.585217 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 4.13
• LOG S: -5.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7