N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 342604
• 分子式: C29H32FN5O3
• 平均质量: 517.5944832
• 单一同位素质量: 517.24891813
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCCn2nc(cc2C)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C29H32FN5O3/c1-19-15-20(2)35(32-19)14-6-12-31-27(36)22-8-5-13-33(18-22)25-11-4-10-24-26(25)29(38)34(28(24)37)17-21-7-3-9-23(30)16-21/h3-4,7,9-11,15-16,22H,5-6,8,12-14,17-18H2,1-2H3,(H,31,36)
• InChIKey: XWPMVJPQFJPBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.243848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.155444
• LogD (pH = 7.4): 3.1585026
• Log P: 3.1585417
• 摩尔折射率: 156.0149 cm^3
• 极化性: 53.376583 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -8.25
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8