ethyl 1-[(3,4-difluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 782513
• 分子式: C23H27F2NO3
• 平均质量: 403.4621864
• 单一同位素质量: 403.19590017
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)F)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H27F2NO3/c1-3-29-22(27)23(15-17-5-4-6-19(13-17)28-2)9-11-26(12-10-23)16-18-7-8-20(24)21(25)14-18/h4-8,13-14H,3,9-12,15-16H2,1-2H3
• InChIKey: UWPYLTSHRUNMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,4-difluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3,4-difluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(3,4-difluorobenzyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0685847
• LogD (pH = 7.4): 4.547253
• Log P: 4.752575
• 摩尔折射率: 108.5933 cm^3
• 极化性: 41.74485 Å^3
• 极化表面积: 38.77 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: 4.78
• LOG S: -4.04
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5