ethyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 659972
• 分子式: C21H29ClFNO3
• 平均质量: 397.9112632
• 单一同位素质量: 397.18199969
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1Cl)F)CC1CCCCO1
• InChI: InChI=1S/C21H29ClFNO3/c1-2-26-20(25)21(14-18-5-3-4-12-27-18)8-10-24(11-9-21)15-16-6-7-17(23)13-19(16)22/h6-7,13,18H,2-5,8-12,14-15H2,1H3
• InChIKey: AZZUVOVXHNWUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2-chloro-4-fluorobenzyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8924916
• LogD (pH = 7.4): 4.2223783
• Log P: 4.354366
• 摩尔折射率: 105.1156 cm^3
• 极化性: 41.03879 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -3.85
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5