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

• ChemBase编号: 484067
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCN(CC)CC)C)CC1)Cc1cnccc1
• Canonical SMILES: CCN(CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)C)CC
• InChI: InChI=1S/C27H35N5O3/c1-4-30(5-2)17-16-29(3)25(33)21-11-14-31(15-12-21)23-10-6-9-22-24(23)27(35)32(26(22)34)19-20-8-7-13-28-18-20/h6-10,13,18,21H,4-5,11-12,14-17,19H2,1-3H3
• InChIKey: JODPTEYNBXMKBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3018266
• LogD (pH = 7.4): 0.35607606
• Log P: 1.9777242
• 摩尔折射率: 138.6096 cm^3
• 极化性: 51.753067 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.08
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 6