2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 651943
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C(C)CCCC2)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: CC1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C26H33N5O3/c1-17-7-4-5-12-30(17)24(32)19-10-13-29(14-11-19)22-9-6-8-21-23(22)26(34)31(25(21)33)16-20-15-28(3)27-18(20)2/h6,8-9,15,17,19H,4-5,7,10-14,16H2,1-3H3
• InChIKey: NLVULLJZKWABTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[(2-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.288485
• LogD (pH = 7.4): 2.2892973
• Log P: 2.2893076
• 摩尔折射率: 143.3059 cm^3
• 极化性: 48.905964 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -5.65
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4