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

• ChemBase编号: 528477
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCC2)CCC1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C22H27N3O3/c26-20(23-11-2-1-3-12-23)15-6-5-13-24(14-15)18-8-4-7-17-19(18)22(28)25(21(17)27)16-9-10-16/h4,7-8,15-16H,1-3,5-6,9-14H2
• InChIKey: XMOQATVJWWDFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclopropyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-cyclopropyl-4-[3-(1-piperidinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.210462
• LogD (pH = 7.4): 2.2105007
• Log P: 2.2105012
• 摩尔折射率: 107.8368 cm^3
• 极化性: 40.09527 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.79
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3