2-[2-(3-methoxyphenyl)ethyl]-4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 476892
• 分子式: C32H33N3O4
• 平均质量: 523.62212
• 单一同位素质量: 523.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(CC2)cccc3)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C32H33N3O4/c1-39-26-11-4-7-22(19-26)14-18-35-31(37)27-12-5-13-28(29(27)32(35)38)33-16-6-10-25(21-33)30(36)34-17-15-23-8-2-3-9-24(23)20-34/h2-5,7-9,11-13,19,25H,6,10,14-18,20-21H2,1H3
• InChIKey: UGCPFPKIXZQQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-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-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-2-[2-(3-methoxyphenyl)ethyl]-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): 4.514356
• LogD (pH = 7.4): 4.5143948
• Log P: 4.514395
• 摩尔折射率: 152.2366 cm^3
• 极化性: 56.975304 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.6
• LOG S: -6.44
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5