ethyl 1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 538801
• 分子式: C24H29F2NO4
• 平均质量: 433.4881664
• 单一同位素质量: 433.20646485
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2c(OC(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1OC(F)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29F2NO4/c1-3-30-22(28)24(16-18-7-6-9-20(15-18)29-2)11-13-27(14-12-24)17-19-8-4-5-10-21(19)31-23(25)26/h4-10,15,23H,3,11-14,16-17H2,1-2H3
• InChIKey: FUELHXRSXPQHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[2-(difluoromethoxy)benzyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3736336
• LogD (pH = 7.4): 4.951677
• Log P: 5.236258
• 摩尔折射率: 114.6326 cm^3
• 极化性: 44.35245 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.29
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7