1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 759447
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(CC(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)CCC1=O)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(13-17-11-15-10-16(22)7-8-19(15)23-17)21(27)14-6-9-20(26)25(12-14)18-4-2-3-5-18/h7-8,10-11,14,18,23H,2-6,9,12-13H2,1H3
• InChIKey: IQRAAZKGXFTIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.72259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3483367
• LogD (pH = 7.4): 2.348337
• Log P: 2.348337
• 摩尔折射率: 101.6633 cm^3
• 极化性: 40.078884 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.79
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4