ethyl 3-(2-phenoxyethyl)-1-(1-propylpiperidin-4-yl)piperidine-3-carboxylate

• ChemBase编号: 628622
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)CCC)CCC1)CCOc1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C24H38N2O3/c1-3-15-25-17-11-21(12-18-25)26-16-8-13-24(20-26,23(27)28-4-2)14-19-29-22-9-6-5-7-10-22/h5-7,9-10,21H,3-4,8,11-20H2,1-2H3
• InChIKey: BWZKDSSDGKLBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenoxyethyl)-1-(1-propylpiperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenoxyethyl)-1-(1-propylpiperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenoxyethyl)-1'-propyl-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8426496
• LogD (pH = 7.4): 0.6639759
• Log P: 3.726082
• 摩尔折射率: 117.748 cm^3
• 极化性: 46.519867 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -2.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6