ethyl 4-(2-methoxyethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine-4-carboxylate

• ChemBase编号: 589605
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: C1(C(=O)OCC)(CCN(C/C(=C/c2ccccc2)/C)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C/C(=C/c1ccccc1)/C)C(=O)OCC
• InChI: InChI=1S/C21H31NO3/c1-4-25-20(23)21(12-15-24-3)10-13-22(14-11-21)17-18(2)16-19-8-6-5-7-9-19/h5-9,16H,4,10-15,17H2,1-3H3/b18-16+
• InChIKey: ZVRRZLAEUFVCGC-FBMGVBCBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9160088
• LogD (pH = 7.4): 2.6901405
• Log P: 3.5507631
• 摩尔折射率: 102.8828 cm^3
• 极化性: 40.046017 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.1
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6