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

• ChemBase编号: 335617
• 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)cccc2N1CC(C(=O)N2CCN(c3c(Cl)cccc3)CC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C33H35ClN4O4/c1-42-25-9-4-7-23(21-25)14-16-38-32(40)26-10-5-13-29(30(26)33(38)41)37-15-6-8-24(22-37)31(39)36-19-17-35(18-20-36)28-12-3-2-11-27(28)34/h2-5,7,9-13,21,24H,6,8,14-20,22H2,1H3
• InChIKey: AOSWBMQFRZACCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[2-(3-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): 5.0922756
• LogD (pH = 7.4): 5.0923176
• Log P: 5.092318
• 摩尔折射率: 165.6678 cm^3
• 极化性: 61.847416 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: 5.71
• LOG S: -8.33
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6