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

• ChemBase编号: 390614
• 分子式: C35H38N4O5
• 平均质量: 594.70002
• 单一同位素质量: 594.28422034
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(c(ccc3)C)C)CC2)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C35H38N4O5/c1-23-8-5-11-28(24(23)2)36-16-18-37(19-17-36)33(40)25-9-7-15-38(20-25)29-12-6-10-27-32(29)35(42)39(34(27)41)21-26-22-43-30-13-3-4-14-31(30)44-26/h3-6,8,10-14,25-26H,7,9,15-22H2,1-2H3
• InChIKey: KRHNXJANDLXIQC-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-(2,3-dimethylphenyl)piperazine-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-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(3-{[4-(2,3-dimethylphenyl)-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): 5.0258827
• LogD (pH = 7.4): 5.034167
• Log P: 5.0342736
• 摩尔折射率: 169.8312 cm^3
• 极化性: 63.455223 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: 5.78
• LOG S: -7.39
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5