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

• ChemBase编号: 700569
• 分子式: C31H32ClN5O3
• 平均质量: 558.07048
• 单一同位素质量: 557.21936759
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(Cc3ncccc3)CC2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCC(CC1)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C31H32ClN5O3/c32-24-6-3-5-22(19-24)20-37-30(39)26-8-4-9-27(28(26)31(37)40)35-13-10-23(11-14-35)29(38)36-17-15-34(16-18-36)21-25-7-1-2-12-33-25/h1-9,12,19,23H,10-11,13-18,20-21H2
• InChIKey: MGSNINHAFFDJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-4-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-4-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-chlorobenzyl)-4-(4-{[4-(2-pyridinylmethyl)-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): 3.1448333
• LogD (pH = 7.4): 3.4956262
• Log P: 3.502573
• 摩尔折射率: 156.0386 cm^3
• 极化性: 58.805225 Å^3
• 极化表面积: 77.06 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: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.43
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 6