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

• ChemBase编号: 545637
• 分子式: C33H42N4O5
• 平均质量: 574.71038
• 单一同位素质量: 574.31552046
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(OCC)cccc3)CC2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C33H42N4O5/c1-4-41-28-13-6-5-11-26(28)34-16-18-35(19-17-34)30(38)23-9-8-15-36(22-23)27-12-7-10-25-29(27)32(40)37(31(25)39)24-14-20-42-33(2,3)21-24/h5-7,10-13,23-24H,4,8-9,14-22H2,1-3H3
• InChIKey: NFSZPRHNYOAEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-4-{3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-4-{3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(3-{[4-(2-ethoxyphenyl)-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): 3.4900267
• LogD (pH = 7.4): 3.4902816
• Log P: 3.490285
• 摩尔折射率: 163.7765 cm^3
• 极化性: 61.403122 Å^3
• 极化表面积: 82.63 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: 4.2
• LOG S: -6.87
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4