ethyl 1-{[3-({1-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl}oxy)phenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 658052
• 分子式: C29H35FN2O4
• 平均质量: 494.5976032
• 单一同位素质量: 494.25808583
• SMILES: N1(C(C(=O)OCC)CCCC1)Cc1cc(OC2CCN(C(=O)/C=C/c3cc(F)ccc3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C29H35FN2O4/c1-2-35-29(34)27-11-3-4-16-32(27)21-23-8-6-10-26(20-23)36-25-14-17-31(18-15-25)28(33)13-12-22-7-5-9-24(30)19-22/h5-10,12-13,19-20,25,27H,2-4,11,14-18,21H2,1H3/b13-12+
• InChIKey: RAMNHKXSORIYFK-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-({1-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl}oxy)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{[3-({1-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl}oxy)phenyl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-[3-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.407663
• LogD (pH = 7.4): 4.48943
• Log P: 4.5558133
• 摩尔折射率: 138.9084 cm^3
• 极化性: 53.43044 Å^3
• 极化表面积: 59.08 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: 5.28
• LOG S: -6.3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7