methyl 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 396976
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)OC)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,22)9-8-15-4-6-16(7-5-15)14-19-10-12-20(13-11-19)17(21)23-3/h4-7,22H,8-14H2,1-3H3
• InChIKey: VPAFPFILXQSQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazine-1-carboxylate
• 别名: methyl 4-[4-(3-hydroxy-3-methylbutyl)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86660016
• LogD (pH = 7.4): 2.153977
• Log P: 2.2709794
• 摩尔折射率: 91.7745 cm^3
• 极化性: 35.663 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6