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

• ChemBase编号: 555299
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(CCc1c[nH]nc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)CCc1c[nH]nc1
• InChI: InChI=1S/C20H28N4O2/c1-16-5-3-6-17(11-16)14-24-9-4-8-20(26,19(24)25)15-23(2)10-7-18-12-21-22-13-18/h3,5-6,11-13,26H,4,7-10,14-15H2,1-2H3,(H,21,22)
• InChIKey: NXXMWEUYKYFDBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2429487
• LogD (pH = 7.4): 0.4190174
• Log P: 1.8673848
• 摩尔折射率: 103.9404 cm^3
• 极化性: 39.45501 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7