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

• ChemBase编号: 481403
• 分子式: C25H26ClN3O3
• 平均质量: 451.94524
• 单一同位素质量: 451.16626939
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCC2)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H26ClN3O3/c26-19-8-6-17(7-9-19)16-29-24(31)20-4-3-5-21(22(20)25(29)32)27-14-10-18(11-15-27)23(30)28-12-1-2-13-28/h3-9,18H,1-2,10-16H2
• InChIKey: YDWKJVDJINOWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(4-chlorobenzyl)-4-[4-(1-pyrrolidinylcarbonyl)-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): 3.4728572
• LogD (pH = 7.4): 3.472977
• Log P: 3.4729784
• 摩尔折射率: 125.596 cm^3
• 极化性: 46.756668 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.67
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4