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

• ChemBase编号: 766287
• 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(Cc1n(ccn1)CC)C)O
• Canonical SMILES: CCn1ccnc1CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C23H34N4O2/c1-5-26-14-12-24-21(26)16-25(4)17-23(29)11-6-13-27(22(23)28)15-19-7-9-20(10-8-19)18(2)3/h7-10,12,14,18,29H,5-6,11,13,15-17H2,1-4H3
• InChIKey: DOZXCWMSRZZESI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.099634
• LogD (pH = 7.4): 2.3863564
• Log P: 2.5413077
• 摩尔折射率: 116.5747 cm^3
• 极化性: 44.979977 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: 2.77
• LOG S: -4.47
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8