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

• ChemBase编号: 497990
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C25H28ClN3O3/c1-3-4-13-27(2)23(30)17-8-7-14-28(16-17)21-12-6-11-20-22(21)25(32)29(24(20)31)19-10-5-9-18(26)15-19/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3
• InChIKey: ZYRZJBUKHIOETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-[2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-[2-(3-chlorophenyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-1-[2-(3-chlorophenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.480456
• LogD (pH = 7.4): 4.4804726
• Log P: 4.4804726
• 摩尔折射率: 126.9396 cm^3
• 极化性: 47.845993 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 5.5
• LOG S: -6.51
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4