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

• ChemBase编号: 334038
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)Cc2ncccc2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-2-32-26(31)27(16-12-23-9-4-3-5-10-23)15-8-18-30(22-27)25-13-19-29(20-14-25)21-24-11-6-7-17-28-24/h3-7,9-11,17,25H,2,8,12-16,18-22H2,1H3
• InChIKey: RNVSNIUHMQLFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenylethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenylethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenylethyl)-1'-(2-pyridinylmethyl)-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): 0.124840364
• LogD (pH = 7.4): 1.5025688
• Log P: 4.115924
• 摩尔折射率: 128.9163 cm^3
• 极化性: 50.8685 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.92
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7