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

• ChemBase编号: 415990
• 分子式: C30H34FN5O3
• 平均质量: 531.6210632
• 单一同位素质量: 531.26456819
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C(c2c(nn(c2C)C)C)C)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C30H34FN5O3/c1-18-26(20(3)34(5)32-18)19(2)33(4)28(37)22-10-8-14-35(17-22)25-13-7-12-24-27(25)30(39)36(29(24)38)16-21-9-6-11-23(31)15-21/h6-7,9,11-13,15,19,22H,8,10,14,16-17H2,1-5H3
• InChIKey: IGALPPTUPFSUBL-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-methyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-[1-(trimethylpyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.659555
• LogD (pH = 7.4): 3.6615598
• Log P: 3.6615853
• 摩尔折射率: 160.9886 cm^3
• 极化性: 55.129757 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.86
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6