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

• ChemBase编号: 561829
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCc1ncccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C24H33N3O2/c1-19(2)21-10-8-20(9-11-21)17-27-15-6-13-24(29,23(27)28)18-26(3)16-12-22-7-4-5-14-25-22/h4-5,7-11,14,19,29H,6,12-13,15-18H2,1-3H3
• InChIKey: MELJZOMKAQWIKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10922439
• LogD (pH = 7.4): 1.835809
• Log P: 3.1069396
• 摩尔折射率: 116.6679 cm^3
• 极化性: 45.43899 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.08
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8