2-[(2-chlorophenyl)methyl]-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 504917
• 分子式: C30H29ClN4O5
• 平均质量: 561.02806
• 单一同位素质量: 560.18264773
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C30H29ClN4O5/c31-23-9-2-1-6-20(23)19-35-28(37)22-8-3-10-24(26(22)30(35)39)34-12-4-7-21(18-34)27(36)32-13-15-33(16-14-32)29(38)25-11-5-17-40-25/h1-3,5-6,8-11,17,21H,4,7,12-16,18-19H2
• InChIKey: JPEBVNYPGQFVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-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): 3.2114847
• LogD (pH = 7.4): 3.2115228
• Log P: 3.2115233
• 摩尔折射率: 151.2837 cm^3
• 极化性: 56.121803 Å^3
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.51
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 5