methyl 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperidine-4-carboxylate

• ChemBase编号: 554876
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H34N2O4/c1-32-27(31)23-12-19-29(20-13-23)26(30)22-7-9-24(10-8-22)33-25-14-17-28(18-15-25)16-11-21-5-3-2-4-6-21/h2-10,23,25H,11-20H2,1H3
• InChIKey: IJPCNCVPDQOCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperidine-4-carboxylate
• 别名: methyl 1-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25885716
• LogD (pH = 7.4): 1.9187636
• Log P: 3.372512
• 摩尔折射率: 129.3627 cm^3
• 极化性: 49.967926 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: 2.86
• LOG S: -5.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7