ethyl 4-[(3-fluorophenyl)methyl]-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 427793
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(C(Cc2cnccc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1cccnc1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C23H29FN2O2/c1-3-28-22(27)23(16-19-6-4-8-21(24)15-19)9-12-26(13-10-23)18(2)14-20-7-5-11-25-17-20/h4-8,11,15,17-18H,3,9-10,12-14,16H2,1-2H3
• InChIKey: GENRSMSSNSIBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[1-methyl-2-(3-pyridinyl)ethyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3398098
• LogD (pH = 7.4): 3.0999122
• Log P: 4.255108
• 摩尔折射率: 108.9306 cm^3
• 极化性: 42.255783 Å^3
• 极化表面积: 42.43 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: 3.74
• LOG S: -3.5
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6