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

• ChemBase编号: 751992
• 分子式: C29H34N4O4
• 平均质量: 502.60466
• 单一同位素质量: 502.25800559
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(CC2)c2ccccc2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C29H34N4O4/c34-27(31-16-14-30(15-17-31)22-8-2-1-3-9-22)21-7-5-13-32(19-21)25-12-4-11-24-26(25)29(36)33(28(24)35)20-23-10-6-18-37-23/h1-4,8-9,11-12,21,23H,5-7,10,13-20H2
• InChIKey: DSYHWCUDWDUQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 4-{3-[(4-phenyl-1-piperazinyl)carbonyl]-1-piperidinyl}-2-(tetrahydro-2-furanylmethyl)-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): 3.047714
• LogD (pH = 7.4): 3.0513527
• Log P: 3.0513995
• 摩尔折射率: 143.2869 cm^3
• 极化性: 53.35856 Å^3
• 极化表面积: 73.4 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.34
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5