1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidine-3-carboxamide

• ChemBase编号: 335627
• 分子式: C31H32FN3O6
• 平均质量: 561.6006832
• 单一同位素质量: 561.22751398
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC(COc2cc(OC)ccc2)O)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)O
• InChI: InChI=1S/C31H32FN3O6/c1-40-24-9-3-10-25(15-24)41-19-23(36)16-33-29(37)21-7-5-13-34(18-21)27-12-4-11-26-28(27)31(39)35(30(26)38)17-20-6-2-8-22(32)14-20/h2-4,6,8-12,14-15,21,23,36H,5,7,13,16-19H2,1H3,(H,33,37)
• InChIKey: BWPRMVOXDAPRFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.020178
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.3940744
• LogD (pH = 7.4): 3.3941123
• Log P: 3.394113
• 摩尔折射率: 151.3938 cm^3
• 极化性: 56.888912 Å^3
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.06
• LOG S: -6.52
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 9