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

• ChemBase编号: 457075
• 分子式: C34H33N5O5
• 平均质量: 591.65632
• 单一同位素质量: 591.24816918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)CCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C(c1n[nH]c(c1)c1ccccc1)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H33N5O5/c1-21(26-17-27(36-35-26)23-8-4-3-5-9-23)37(2)32(40)24-10-7-15-38(19-24)28-12-6-11-25-31(28)34(42)39(33(25)41)18-22-13-14-29-30(16-22)44-20-43-29/h3-6,8-9,11-14,16-17,21,24H,7,10,15,18-20H2,1-2H3,(H,35,36)
• InChIKey: RAFYZBGOXSTTAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472961
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.4883146
• LogD (pH = 7.4): 4.48836
• Log P: 4.488397
• 摩尔折射率: 166.1485 cm^3
• 极化性: 63.557884 Å^3
• 极化表面积: 108.07 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: 6
• 质子供体: 1
• Log P: 5.61
• LOG S: -7.44
• 极化表面积: 108.07 Å^2
• 可自由旋转的化学键: 7