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

• ChemBase编号: 334766
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1cn(nc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C22H32N4O2/c1-17(2)20-8-6-18(7-9-20)15-26-11-5-10-22(28,21(26)27)16-24(3)13-19-12-23-25(4)14-19/h6-9,12,14,17,28H,5,10-11,13,15-16H2,1-4H3
• InChIKey: AANPDYXJWZKGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10912696
• LogD (pH = 7.4): 1.6618322
• Log P: 2.4339874
• 摩尔折射率: 123.551 cm^3
• 极化性: 43.13042 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 2.08
• LOG S: -3.78
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7