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

• ChemBase编号: 530906
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: C1(C(=O)OCC)(CN(C2CCN(Cc3cnccc3)CC2)CCC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H39N3O2/c1-2-33-27(32)28(15-6-11-24-9-4-3-5-10-24)16-8-18-31(23-28)26-13-19-30(20-14-26)22-25-12-7-17-29-21-25/h3-5,7,9-10,12,17,21,26H,2,6,8,11,13-16,18-20,22-23H2,1H3
• InChIKey: ZUQANIHSSNKGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-phenylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(3-phenylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1'-(3-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): -0.13642263
• LogD (pH = 7.4): 1.7670282
• Log P: 4.4790206
• 摩尔折射率: 134.0395 cm^3
• 极化性: 52.635277 Å^3
• 极化表面积: 45.67 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: 4.73
• LOG S: -3.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8