ethyl 1-(1-acetylpiperidin-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 684259
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)C)CCC(N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H34N2O4/c1-3-28-22(27)23(13-18-29-21-7-5-4-6-8-21)11-16-25(17-12-23)20-9-14-24(15-10-20)19(2)26/h4-8,20H,3,9-18H2,1-2H3
• InChIKey: KNDMHGXZVLPZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-acetylpiperidin-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-acetylpiperidin-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1'-acetyl-4-(2-phenoxyethyl)-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1101662
• LogD (pH = 7.4): 0.5940979
• Log P: 1.9177386
• 摩尔折射率: 112.9006 cm^3
• 极化性: 44.356815 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: 1.47
• LOG S: -2.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6