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

• ChemBase编号: 319840
• 分子式: C31H30FN3O5
• 平均质量: 543.5854032
• 单一同位素质量: 543.2169493
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCc2ccc(F)cc2)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)NCCc1ccc(cc1)F
• InChI: InChI=1S/C31H30FN3O5/c32-22-12-10-20(11-13-22)14-15-33-29(36)21-5-4-16-34(17-21)25-7-3-6-24-28(25)31(38)35(30(24)37)18-23-19-39-26-8-1-2-9-27(26)40-23/h1-3,6-13,21,23H,4-5,14-19H2,(H,33,36)
• InChIKey: RBUZQUIRSKGBLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2013125
• LogD (pH = 7.4): 4.2013507
• Log P: 4.201351
• 摩尔折射率: 147.8875 cm^3
• 极化性: 55.522087 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.66
• LOG S: -7.96
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7