2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 611208
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C(C)CCCC2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O5/c1-18-5-2-3-12-30(18)26(32)20-10-13-29(14-11-20)22-7-4-6-21-25(22)28(34)31(27(21)33)16-19-8-9-23-24(15-19)36-17-35-23/h4,6-9,15,18,20H,2-3,5,10-14,16-17H2,1H3
• InChIKey: QYOWTSOYBVMZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(1,3-benzodioxol-5-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3531888
• LogD (pH = 7.4): 3.3533094
• Log P: 3.3533108
• 摩尔折射率: 135.5779 cm^3
• 极化性: 51.045868 Å^3
• 极化表面积: 79.39 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: 3.69
• LOG S: -5.04
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4