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

• ChemBase编号: 448081
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC)CC)CC1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)CC
• InChI: InChI=1S/C24H28N4O3/c1-3-26(4-2)22(29)18-10-13-27(14-11-18)20-9-5-8-19-21(20)24(31)28(23(19)30)16-17-7-6-12-25-15-17/h5-9,12,15,18H,3-4,10-11,13-14,16H2,1-2H3
• InChIKey: GEDOADJDEZWPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8872019
• LogD (pH = 7.4): 1.9580766
• Log P: 1.9590797
• 摩尔折射率: 120.5905 cm^3
• 极化性: 44.70839 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.08
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4