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

• ChemBase编号: 396111
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C(CC)CCCC2)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCC1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H32ClN3O3/c1-2-22-6-3-4-15-31(22)26(33)20-13-16-30(17-14-20)24-8-5-7-23-25(24)28(35)32(27(23)34)18-19-9-11-21(29)12-10-19/h5,7-12,20,22H,2-4,6,13-18H2,1H3
• InChIKey: QQTSJPMHCNYKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-4-[4-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-4-[4-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(4-chlorobenzyl)-4-{4-[(2-ethyl-1-piperidinyl)carbonyl]-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): 4.8565216
• LogD (pH = 7.4): 4.8566427
• Log P: 4.8566446
• 摩尔折射率: 139.1398 cm^3
• 极化性: 52.267517 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.37
• LOG S: -6.86
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4