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

• ChemBase编号: 539980
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)Cc2ncccc2)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)Cc1ccccn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H37N3O2/c1-2-33-27(32)28(16-8-12-24-10-4-3-5-11-24)17-9-19-31(23-28)26-14-20-30(21-15-26)22-25-13-6-7-18-29-25/h3-8,10-13,18,26H,2,9,14-17,19-23H2,1H3/b12-8+
• InChIKey: SUQLMDOIGURUJW-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• 别名: ethyl 3-[(2E)-3-phenyl-2-propen-1-yl]-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): 0.29430655
• LogD (pH = 7.4): 1.6339614
• Log P: 4.281271
• 摩尔折射率: 134.6339 cm^3
• 极化性: 52.552193 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: 4.43
• LOG S: -3.93
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7