ethyl 4-[4-(4-methylphenoxy)piperidine-4-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 589627
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O4/c1-3-26-19(25)23-14-12-22(13-15-23)18(24)20(8-10-21-11-9-20)27-17-6-4-16(2)5-7-17/h4-7,21H,3,8-15H2,1-2H3
• InChIKey: SSIPGEZGPPTYFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-methylphenoxy)piperidine-4-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-methylphenoxy)piperidine-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(4-methylphenoxy)piperidin-4-yl]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8177514
• LogD (pH = 7.4): -0.8069789
• Log P: 1.369407
• 摩尔折射率: 102.1523 cm^3
• 极化性: 39.90727 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.2
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5