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

• ChemBase编号: 338539
• 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)cccc2N1CCC(C(=O)N(CCCC)C)CC1)Cc1ccncc1
• Canonical SMILES: CCCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1)C
• InChI: InChI=1S/C25H30N4O3/c1-3-4-14-27(2)23(30)19-10-15-28(16-11-19)21-7-5-6-20-22(21)25(32)29(24(20)31)17-18-8-12-26-13-9-18/h5-9,12-13,19H,3-4,10-11,14-17H2,1-2H3
• InChIKey: IPUULMMUOFBTJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4597976
• LogD (pH = 7.4): 2.5677445
• Log P: 2.5693629
• 摩尔折射率: 124.9669 cm^3
• 极化性: 46.54638 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: 2.91
• LOG S: -4.38
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5