ethyl 4-{1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 344763
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C(=O)OCC)CC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C21H29N3O5/c1-3-29-21(27)23-12-10-22(11-13-23)20(26)17-8-9-19(25)24(15-17)14-16-6-4-5-7-18(16)28-2/h4-7,17H,3,8-15H2,1-2H3
• InChIKey: XINHXGKHWHZRAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2-methoxybenzyl)-6-oxo-3-piperidinyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72461146
• LogD (pH = 7.4): 0.72461176
• Log P: 0.72461176
• 摩尔折射率: 107.2264 cm^3
• 极化性: 41.540012 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.29
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3