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

• ChemBase编号: 359711
• 分子式: C25H26ClN3O4
• 平均质量: 467.94464
• 单一同位素质量: 467.16118401
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCOCC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O4/c26-20-8-2-1-5-17(20)16-29-24(31)19-7-3-9-21(22(19)25(29)32)28-10-4-6-18(15-28)23(30)27-11-13-33-14-12-27/h1-3,5,7-9,18H,4,6,10-16H2
• InChIKey: UZMKPDVWJPNKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-[3-(4-morpholinylcarbonyl)-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): 3.0045493
• LogD (pH = 7.4): 3.0045874
• Log P: 3.004588
• 摩尔折射率: 126.9755 cm^3
• 极化性: 47.480415 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.81
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4