2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 693625
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCC2)CC1)Cc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C28H31N5O3/c1-30-22-10-4-3-9-21(22)29-24(30)18-33-27(35)20-8-7-11-23(25(20)28(33)36)31-16-12-19(13-17-31)26(34)32-14-5-2-6-15-32/h3-4,7-11,19H,2,5-6,12-18H2,1H3
• InChIKey: QYMDCHDUBDUSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-[4-(1-piperidinylcarbonyl)-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): 2.8054492
• LogD (pH = 7.4): 2.895317
• Log P: 2.896603
• 摩尔折射率: 138.5264 cm^3
• 极化性: 52.785385 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: 3.04
• LOG S: -5.77
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4