2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 847442
• 分子式: C32H31ClN4O5
• 平均质量: 587.06534
• 单一同位素质量: 586.19829779
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(Cl)cccc3)CC2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1Cl)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H31ClN4O5/c33-24-5-1-2-6-25(24)35-14-16-36(17-15-35)30(38)22-10-12-34(13-11-22)26-7-3-4-23-29(26)32(40)37(31(23)39)19-21-8-9-27-28(18-21)42-20-41-27/h1-9,18,22H,10-17,19-20H2
• InChIKey: VVMUKHNONGADSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.4285297
• LogD (pH = 7.4): 4.428653
• Log P: 4.428654
• 摩尔折射率: 160.3705 cm^3
• 极化性: 59.983974 Å^3
• 极化表面积: 82.63 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: 3.94
• LOG S: -6.32
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5