ethyl 4-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 838784
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: C(=O)(c1c(OC2CCN(C3CCN(C(=O)OCC)CC3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C25H37N3O4/c1-2-31-25(30)28-16-10-20(11-17-28)26-18-12-21(13-19-26)32-23-9-5-4-8-22(23)24(29)27-14-6-3-7-15-27/h4-5,8-9,20-21H,2-3,6-7,10-19H2,1H3
• InChIKey: IVMCDQKALWAIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[2-(1-piperidinylcarbonyl)phenoxy]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8163583
• LogD (pH = 7.4): 0.88399297
• Log P: 2.2205389
• 摩尔折射率: 125.0806 cm^3
• 极化性: 48.236103 Å^3
• 极化表面积: 62.32 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: 2.83
• LOG S: -5.35
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4