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

• ChemBase编号: 403778
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(C(=O)OCC)(CN(Cc2cnccc2)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccnc1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-2-27-22(26)23(13-6-11-20-9-4-3-5-10-20)14-8-16-25(19-23)18-21-12-7-15-24-17-21/h3-7,9-12,15,17H,2,8,13-14,16,18-19H2,1H3/b11-6+
• InChIKey: SMBAVNPGIUKHQB-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-[(2E)-3-phenyl-2-propen-1-yl]-1-(3-pyridinylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2244539
• LogD (pH = 7.4): 2.9578133
• Log P: 4.1729927
• 摩尔折射率: 109.705 cm^3
• 极化性: 42.537926 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.57
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6