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

• ChemBase编号: 392305
• 分子式: C32H35N5O5
• 平均质量: 569.6508
• 单一同位素质量: 569.26381925
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ncccc3)CC2)CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C32H35N5O5/c1-41-24-10-9-23(27(20-24)42-2)21-37-31(39)25-6-5-7-26(29(25)32(37)40)34-14-11-22(12-15-34)30(38)36-18-16-35(17-19-36)28-8-3-4-13-33-28/h3-10,13,20,22H,11-12,14-19,21H2,1-2H3
• InChIKey: IBBVNNCSRSAZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[4-(pyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[4-(pyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,4-dimethoxybenzyl)-4-(4-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.3956594
• LogD (pH = 7.4): 3.220881
• Log P: 3.2628186
• 摩尔折射率: 160.8818 cm^3
• 极化性: 59.765724 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.77
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5