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

• ChemBase编号: 349666
• 分子式: C33H35ClN4O4
• 平均质量: 587.1084
• 单一同位素质量: 586.2346833
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(Cl)cccc3)CC2)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C33H35ClN4O4/c1-42-29-12-5-2-7-23(29)15-18-38-32(40)25-8-6-11-28(30(25)33(38)41)35-16-13-24(14-17-35)31(39)37-21-19-36(20-22-37)27-10-4-3-9-26(27)34/h2-12,24H,13-22H2,1H3
• InChIKey: JGPHAQSNZKOTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[2-(2-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[2-(2-methoxyphenyl)ethyl]-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): 4.9362845
• LogD (pH = 7.4): 4.936409
• Log P: 4.9364104
• 摩尔折射率: 165.8218 cm^3
• 极化性: 61.847572 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -7.58
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6