ethyl 1-({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate

• ChemBase编号: 557153
• 分子式: C27H40N2O4
• 平均质量: 456.6175
• 单一同位素质量: 456.29880777
• SMILES: N1(C(C(=O)OCC)CCCC1)Cc1cc(OC2CCN(C(=O)C3CCCCC3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C27H40N2O4/c1-2-32-27(31)25-13-6-7-16-29(25)20-21-9-8-12-24(19-21)33-23-14-17-28(18-15-23)26(30)22-10-4-3-5-11-22/h8-9,12,19,22-23,25H,2-7,10-11,13-18,20H2,1H3
• InChIKey: DTJWQIHIFWSNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate
• 别名: ethyl 1-(3-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0190308
• LogD (pH = 7.4): 4.100798
• Log P: 4.167182
• 摩尔折射率: 129.478 cm^3
• 极化性: 50.987446 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.63
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6