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

• ChemBase编号: 451398
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1c(n(nc1)C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1cnn(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-6-4-7-17(10-15)13-24-9-5-8-20(26,19(24)25)14-21-11-18-12-22-23(3)16(18)2/h4,6-7,10,12,21,26H,5,8-9,11,13-14H2,1-3H3
• InChIKey: XDBQFEJIIYDEIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1250497
• LogD (pH = 7.4): 0.5964601
• Log P: 1.518913
• 摩尔折射率: 114.2564 cm^3
• 极化性: 39.37042 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.98
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6