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

• ChemBase编号: 647436
• 分子式: C33H31N5O5
• 平均质量: 577.62974
• 单一同位素质量: 577.23251912
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C33H31N5O5/c39-30(35-13-15-36(16-14-35)32(41)28-11-5-17-43-28)24-7-4-12-37(21-24)27-10-3-8-25-29(27)33(42)38(31(25)40)20-22-18-23-6-1-2-9-26(23)34-19-22/h1-3,5-6,8-11,17-19,24H,4,7,12-16,20-21H2
• InChIKey: FCDBMBMUMDXZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-quinolinylmethyl)-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): 2.7459528
• LogD (pH = 7.4): 2.7648861
• Log P: 2.7651334
• 摩尔折射率: 160.4002 cm^3
• 极化性: 60.792755 Å^3
• 极化表面积: 107.27 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: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.79
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 5