ethyl 4-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 563833
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c(ccc(c3)OC)O)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C20H31N3O4/c1-3-27-20(25)23-11-9-22(10-12-23)17-5-4-8-21(15-17)14-16-13-18(26-2)6-7-19(16)24/h6-7,13,17,24H,3-5,8-12,14-15H2,1-2H3
• InChIKey: HDLNZEATEOOLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.627994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3260877
• LogD (pH = 7.4): 0.15790546
• Log P: 1.2017288
• 摩尔折射率: 104.9686 cm^3
• 极化性: 40.891468 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.56
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 3