ethyl 4-(oxan-2-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 320840
• 分子式: C22H30F3NO3
• 平均质量: 413.4737096
• 单一同位素质量: 413.21777849
• SMILES: C(c1cc(CN2CCC(C(=O)OCC)(CC3OCCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1)C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C22H30F3NO3/c1-2-28-20(27)21(15-19-8-3-4-13-29-19)9-11-26(12-10-21)16-17-6-5-7-18(14-17)22(23,24)25/h5-7,14,19H,2-4,8-13,15-16H2,1H3
• InChIKey: WYMLFKMVVWTZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(tetrahydro-2H-pyran-2-ylmethyl)-1-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6685953
• LogD (pH = 7.4): 4.223041
• Log P: 4.485468
• 摩尔折射率: 106.0681 cm^3
• 极化性: 40.499203 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: 4.69
• LOG S: -4.46
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5