ethyl 3-(2-phenoxyethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate

• ChemBase编号: 667635
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)Cc2ncccc2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)Cc1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-2-32-26(31)27(15-20-33-25-10-4-3-5-11-25)14-8-17-30(22-27)24-12-18-29(19-13-24)21-23-9-6-7-16-28-23/h3-7,9-11,16,24H,2,8,12-15,17-22H2,1H3
• InChIKey: ISZSBZITNVMXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenoxyethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenoxyethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenoxyethyl)-1'-(2-pyridinylmethyl)-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5377433
• LogD (pH = 7.4): 0.97593826
• Log P: 3.4350243
• 摩尔折射率: 130.4089 cm^3
• 极化性: 51.530422 Å^3
• 极化表面积: 54.9 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: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.24
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8