1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 846014
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2occc2)C)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(N(Cc1ccco1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C27H31N5O4/c1-18-15-19(2)32(28-18)13-12-31-26(34)22-9-4-10-23(24(22)27(31)35)30-11-5-7-20(16-30)25(33)29(3)17-21-8-6-14-36-21/h4,6,8-10,14-15,20H,5,7,11-13,16-17H2,1-3H3
• InChIKey: VNYWUWSKLTWCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}-N-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-furylmethyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2367861
• LogD (pH = 7.4): 2.2397647
• Log P: 2.2398028
• 摩尔折射率: 148.2207 cm^3
• 极化性: 50.59066 Å^3
• 极化表面积: 91.89 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: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.67
• 极化表面积: 91.89 Å^2
• 可自由旋转的化学键: 7