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

• ChemBase编号: 682377
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)Cc2ncccc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)Cc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c1-2-31-25(30)26(19-22-9-4-3-5-10-22)14-8-16-29(21-26)24-12-17-28(18-13-24)20-23-11-6-7-15-27-23/h3-7,9-11,15,24H,2,8,12-14,16-21H2,1H3
• InChIKey: HUBODLGTDVJOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.311684
• LogD (pH = 7.4): 1.1720428
• Log P: 3.6713552
• 摩尔折射率: 124.3153 cm^3
• 极化性: 49.023487 Å^3
• 极化表面积: 45.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.66
• 极化表面积: 45.67 Å^2