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

• ChemBase编号: 321849
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C29H32N4O3/c1-3-4-14-31(2)27(34)22-10-8-15-32(19-22)25-13-7-11-23-26(25)29(36)33(28(23)35)18-20-16-21-9-5-6-12-24(21)30-17-20/h5-7,9,11-13,16-17,22H,3-4,8,10,14-15,18-19H2,1-2H3
• InChIKey: JRKKCACCQHNVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-1-[1,3-dioxo-2-(3-quinolinylmethyl)-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): 4.081417
• LogD (pH = 7.4): 4.10035
• Log P: 4.1005974
• 摩尔折射率: 140.8911 cm^3
• 极化性: 54.049644 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: 5.29
• LOG S: -6.01
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5