4-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-2-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 626978
• 分子式: C31H32N4O4
• 平均质量: 524.61018
• 单一同位素质量: 524.24235552
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CCN(C(=O)C)CC2)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc2c1cccc2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C31H32N4O4/c1-21(36)32-14-12-23(13-15-32)29(37)34-18-16-33(17-19-34)27-11-5-10-26-28(27)31(39)35(30(26)38)20-24-8-4-7-22-6-2-3-9-25(22)24/h2-11,23H,12-20H2,1H3
• InChIKey: MUBJFPOFVHXGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-2-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(1-acetyl-4-piperidinyl)carbonyl]-1-piperazinyl}-2-(1-naphthylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5266254
• LogD (pH = 7.4): 2.5266268
• Log P: 2.5266268
• 摩尔折射率: 150.0217 cm^3
• 极化性: 57.257168 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -4.5
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4