N-butyl-1-{2-[(4-methoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 504456
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C27H33N3O4/c1-4-5-15-28(2)25(31)20-8-7-16-29(18-20)23-10-6-9-22-24(23)27(33)30(26(22)32)17-19-11-13-21(34-3)14-12-19/h6,9-14,20H,4-5,7-8,15-18H2,1-3H3
• InChIKey: DTCOPXYLPGYGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-{2-[(4-methoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-{2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-1-[2-(4-methoxybenzyl)-1,3-dioxo-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): 3.7852328
• LogD (pH = 7.4): 3.785271
• Log P: 3.7852714
• 摩尔折射率: 133.433 cm^3
• 极化性: 49.96103 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.32
• LOG S: -5.11
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5