4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 816504
• 分子式: C33H35N3O6
• 平均质量: 569.6475
• 单一同位素质量: 569.25258586
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(CC2)cccc3)CCC1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)c3c(C2=O)c(ccc3)N2CCCC(C2)C(=O)N2CCc3c(C2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C33H35N3O6/c1-40-27-16-21(17-28(41-2)30(27)42-3)18-36-32(38)25-11-6-12-26(29(25)33(36)39)34-14-7-10-24(20-34)31(37)35-15-13-22-8-4-5-9-23(22)19-35/h4-6,8-9,11-12,16-17,24H,7,10,13-15,18-20H2,1-3H3
• InChIKey: BRNXTODQEWOMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-2-(3,4,5-trimethoxybenzyl)-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): 3.910353
• LogD (pH = 7.4): 3.910391
• Log P: 3.9103916
• 摩尔折射率: 160.408 cm^3
• 极化性: 60.189064 Å^3
• 极化表面积: 88.62 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: 4.64
• LOG S: -5.84
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 4