N-(9H-fluoren-9-yl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 597393
• 分子式: C27H26N2O3
• 平均质量: 426.50694
• 单一同位素质量: 426.1943427
• SMILES: C1(NC(=O)C2CN(C(=O)CC2)Cc2cc(OC)ccc2)c2c(c3c1cccc3)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H26N2O3/c1-32-20-8-6-7-18(15-20)16-29-17-19(13-14-25(29)30)27(31)28-26-23-11-4-2-9-21(23)22-10-3-5-12-24(22)26/h2-12,15,19,26H,13-14,16-17H2,1H3,(H,28,31)
• InChIKey: BSFFMYJGSNOTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-9H-fluoren-9-yl-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.120683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6335154
• LogD (pH = 7.4): 3.633515
• Log P: 3.6335156
• 摩尔折射率: 123.6098 cm^3
• 极化性: 49.090477 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4