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

• ChemBase编号: 568336
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCc1nc[nH]c1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1c[nH]cn1
• InChI: InChI=1S/C19H26N4O2/c1-15-4-2-5-16(10-15)12-23-9-3-7-19(25,18(23)24)13-20-8-6-17-11-21-14-22-17/h2,4-5,10-11,14,20,25H,3,6-9,12-13H2,1H3,(H,21,22)
• InChIKey: ZFUZXVUJGKRYFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447919
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4645555
• LogD (pH = 7.4): -0.43540782
• Log P: 1.0915062
• 摩尔折射率: 97.3353 cm^3
• 极化性: 37.621822 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 0.38
• LOG S: -2.02
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7