4-(3-hydroxypyridine-2-carbonyl)-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 614056
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2ncccc2O)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H21N3O3/c1-13-5-3-6-15(11-13)12-21-9-10-22(14(2)18(21)24)19(25)17-16(23)7-4-8-20-17/h3-8,11,14,23H,9-10,12H2,1-2H3
• InChIKey: DRDVZIHLKXOXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxypyridine-2-carbonyl)-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(3-hydroxypyridine-2-carbonyl)-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-hydroxypyridin-2-yl)carbonyl]-3-methyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 7.5114207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5352168
• LogD (pH = 7.4): 2.297906
• Log P: 2.5393775
• 摩尔折射率: 94.2607 cm^3
• 极化性: 35.773182 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.29
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3