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

• ChemBase编号: 585768
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(nn(c1)C)C)CN(CC1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C23H34N4O2/c1-17(2)20-9-7-19(8-10-20)13-27-12-6-11-23(29,22(27)28)16-25(4)14-21-15-26(5)24-18(21)3/h7-10,15,17,29H,6,11-14,16H2,1-5H3
• InChIKey: IKPPFPGELDFUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1,3-dimethyl-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-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-{[[(1,3-dimethyl-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: 12.441486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03647639
• LogD (pH = 7.4): 1.73724
• Log P: 2.5653577
• 摩尔折射率: 128.1425 cm^3
• 极化性: 44.892006 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: 2.54
• LOG S: -4.28
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7