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

• ChemBase编号: 832955
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1cnccc1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C25H30N4O3/c1-3-4-13-27(2)23(30)19-9-7-14-28(17-19)21-11-5-10-20-22(21)25(32)29(24(20)31)16-18-8-6-12-26-15-18/h5-6,8,10-12,15,19H,3-4,7,9,13-14,16-17H2,1-2H3
• InChIKey: PIWMIOJKCDYJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.653475
• LogD (pH = 7.4): 2.7242682
• Log P: 2.7252703
• 摩尔折射率: 124.8129 cm^3
• 极化性: 46.546608 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.42
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5