methyl 4-{[2-(benzyloxy)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 374274
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1c(OCc2ccccc2)cccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-26-20(25)23-13-11-22(12-14-23)19(24)21-17-9-5-6-10-18(17)27-15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,21,24)
• InChIKey: IOKFUOIYAYCCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(benzyloxy)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[2-(benzyloxy)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-({[2-(benzyloxy)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.858897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5848696
• LogD (pH = 7.4): 2.5848553
• Log P: 2.5848696
• 摩尔折射率: 102.4118 cm^3
• 极化性: 38.847843 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5