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

• ChemBase编号: 629205
• 分子式: C29H31N5O5
• 平均质量: 529.58694
• 单一同位素质量: 529.23251912
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N5O5/c1-18-13-19(2)34(31-18)12-11-33-28(36)22-6-3-7-23(26(22)29(33)37)32-10-4-5-21(16-32)27(35)30-15-20-8-9-24-25(14-20)39-17-38-24/h3,6-9,13-14,21H,4-5,10-12,15-17H2,1-2H3,(H,30,35)
• InChIKey: QHOUIVKDKXFXCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7708
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5760968
• LogD (pH = 7.4): 2.5790753
• Log P: 2.5791135
• 摩尔折射率: 156.7 cm^3
• 极化性: 54.35558 Å^3
• 极化表面积: 106.0 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: 7
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.53
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 7