2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 819646
• 分子式: C33H34N4O5
• 平均质量: 566.64686
• 单一同位素质量: 566.25292021
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(CC2)c2ccccc2)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C33H34N4O5/c38-31(35-18-16-34(17-19-35)24-9-2-1-3-10-24)23-8-7-15-36(20-23)27-12-6-11-26-30(27)33(40)37(32(26)39)21-25-22-41-28-13-4-5-14-29(28)42-25/h1-6,9-14,23,25H,7-8,15-22H2
• InChIKey: LQKKVEPPVIBKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{3-[(4-phenyl-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): 4.0037456
• LogD (pH = 7.4): 4.0073843
• Log P: 4.007431
• 摩尔折射率: 159.7488 cm^3
• 极化性: 59.93087 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: 4.83
• LOG S: -6.53
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5