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

• ChemBase编号: 344057
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H32N4O2/c1-4-25-13-11-24-20(25)14-23-16-22(28)10-5-12-26(21(22)27)15-18-6-8-19(9-7-18)17(2)3/h6-9,11,13,17,23,28H,4-5,10,12,14-16H2,1-3H3
• InChIKey: XXECLWZFSCSPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6384884
• LogD (pH = 7.4): 1.9788225
• Log P: 2.1582599
• 摩尔折射率: 111.28 cm^3
• 极化性: 43.137802 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.28
• LOG S: -3.95
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8