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

• ChemBase编号: 442899
• 分子式: C31H33N5O3
• 平均质量: 523.62542
• 单一同位素质量: 523.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ccc(cc3)C)CC2)CC1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C31H33N5O3/c1-22-7-9-25(10-8-22)33-16-18-35(19-17-33)29(37)24-11-14-34(15-12-24)27-6-2-5-26-28(27)31(39)36(30(26)38)21-23-4-3-13-32-20-23/h2-10,13,20,24H,11-12,14-19,21H2,1H3
• InChIKey: FQJYCYWHMAHSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-pyridinylmethyl)-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): 3.4155786
• LogD (pH = 7.4): 3.4959989
• Log P: 3.497125
• 摩尔折射率: 152.6831 cm^3
• 极化性: 56.46983 Å^3
• 极化表面积: 77.06 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: 2.75
• LOG S: -6.34
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5