methyl 3-{[4-(3-hydroxyphenyl)piperazine-1-carbonyl]amino}-4-methylbenzoate

• ChemBase编号: 434657
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C20H23N3O4/c1-14-6-7-15(19(25)27-2)12-18(14)21-20(26)23-10-8-22(9-11-23)16-4-3-5-17(24)13-16/h3-7,12-13,24H,8-11H2,1-2H3,(H,21,26)
• InChIKey: PHKWATKZWGTNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(3-hydroxyphenyl)piperazine-1-carbonyl]amino}-4-methylbenzoate
• IUPAC传统名: methyl 3-[4-(3-hydroxyphenyl)piperazine-1-carbonylamino]-4-methylbenzoate
• 别名: methyl 3-({[4-(3-hydroxyphenyl)piperazin-1-yl]carbonyl}amino)-4-methylbenzoate

理论计算性质

JChem

• 摩尔折射率: 104.9871 cm^3
• 极化性: 38.681194 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.768845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2759483
• LogD (pH = 7.4): 3.2744875
• Log P: 3.2763357

Provided by Chembridge

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.71