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

• ChemBase编号: 400167
• 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(Cc1cn(nc1)CC)C)O
• Canonical SMILES: CCn1ncc(c1)CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C23H34N4O2/c1-5-27-16-20(13-24-27)14-25(4)17-23(29)11-6-12-26(22(23)28)15-19-7-9-21(10-8-19)18(2)3/h7-10,13,16,18,29H,5-6,11-12,14-15,17H2,1-4H3
• InChIKey: HAHKVYSXBCEHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2504981
• LogD (pH = 7.4): 2.02127
• Log P: 2.7907953
• 摩尔折射率: 128.2996 cm^3
• 极化性: 44.97244 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: 2.61
• LOG S: -4.33
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8