1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 314470
• 分子式: C29H34FN3O3
• 平均质量: 491.5969632
• 单一同位素质量: 491.25842018
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCc2ccc(F)cc2)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCCC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C29H34FN3O3/c30-23-11-9-20(10-12-23)13-16-31-27(34)22-14-17-32(18-15-22)25-8-4-7-24-26(25)29(36)33(28(24)35)19-21-5-2-1-3-6-21/h4,7-12,21-22H,1-3,5-6,13-19H2,(H,31,34)
• InChIKey: RYTWOTUGIJCPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.669692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7849836
• LogD (pH = 7.4): 4.785105
• Log P: 4.7851067
• 摩尔折射率: 139.0699 cm^3
• 极化性: 51.907005 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 5.67
• LOG S: -7.41
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7