1-[1,3-dioxo-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 321156
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2occc2)CCC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1)NCc1ccco1
• InChI: InChI=1S/C25H24N4O4/c30-23(27-14-19-5-3-13-33-19)18-4-2-12-28(16-18)21-7-1-6-20-22(21)25(32)29(24(20)31)15-17-8-10-26-11-9-17/h1,3,5-11,13,18H,2,4,12,14-16H2,(H,27,30)
• InChIKey: FIIGBDBGACECKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(4-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.248789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8529326
• LogD (pH = 7.4): 1.9607971
• Log P: 1.962415
• 摩尔折射率: 123.0461 cm^3
• 极化性: 45.66413 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.86
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6