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

• ChemBase编号: 323507
• 分子式: C32H33ClN4O4
• 平均质量: 573.08182
• 单一同位素质量: 572.21903324
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3cc(OC)ccc3)CC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C32H33ClN4O4/c1-41-25-10-4-9-24(19-25)34-15-17-35(18-16-34)30(38)23-8-6-14-36(20-23)28-13-5-11-26-29(28)32(40)37(31(26)39)21-22-7-2-3-12-27(22)33/h2-5,7,9-13,19,23H,6,8,14-18,20-21H2,1H3
• InChIKey: WNFZLNHWRADVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-{3-[4-(3-methoxyphenyl)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-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-(3-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8032827
• LogD (pH = 7.4): 4.8036523
• Log P: 4.803657
• 摩尔折射率: 160.9128 cm^3
• 极化性: 60.007755 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.57
• LOG S: -7.31
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5