N-[(5-fluoro-1H-indol-2-yl)methyl]-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 554810
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C21H24FN3O2/c1-24(13-18-11-16-10-17(22)6-7-20(16)23-18)21(26)15-4-2-8-25(12-15)14-19-5-3-9-27-19/h3,5-7,9-11,15,23H,2,4,8,12-14H2,1H3
• InChIKey: IDFIAFWPYZUMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-(2-furylmethyl)-N-methyl-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): -0.28422156
• LogD (pH = 7.4): 1.4256066
• Log P: 2.7302551
• 摩尔折射率: 102.6281 cm^3
• 极化性: 40.211277 Å^3
• 极化表面积: 52.48 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: 2.38
• LOG S: -3.93
• 极化表面积: 52.48 Å^2
• 可自由旋转的化学键: 5