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

• ChemBase编号: 769437
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCn1c(ncc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)CCn1ccnc1C
• InChI: InChI=1S/C23H34N4O2/c1-18(2)21-8-6-20(7-9-21)16-27-12-5-10-23(29,22(27)28)17-25(4)14-15-26-13-11-24-19(26)3/h6-9,11,13,18,29H,5,10,12,14-17H2,1-4H3
• InChIKey: MJQAXTBINLLQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({methyl[2-(2-methyl-1H-imidazol-1-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-(2-methylimidazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5267638
• LogD (pH = 7.4): 0.7499534
• Log P: 2.311646
• 摩尔折射率: 116.4162 cm^3
• 极化性: 44.904617 Å^3
• 极化表面积: 61.6 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: 2.07
• LOG S: -3.87
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8