3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 763268
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(n(nc1)C)C)CN(CC1(C(=O)N(Cc2cc(OC)ccc2)CCC1)O)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C21H30N4O3/c1-16-18(12-22-24(16)3)14-23(2)15-21(27)9-6-10-25(20(21)26)13-17-7-5-8-19(11-17)28-4/h5,7-8,11-12,27H,6,9-10,13-15H2,1-4H3
• InChIKey: BHLDWMFIARNNSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4017259
• LogD (pH = 7.4): 0.37237448
• Log P: 1.2308683
• 摩尔折射率: 120.9731 cm^3
• 极化性: 41.970367 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.97
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7