5-fluoro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 366926
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1(c(c(c2c1ccc(c2)F)C)C(=O)NCC1CN(Cc2occc2)CCC1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H26FN3O2/c1-15-19-11-17(23)7-8-20(19)25(2)21(15)22(27)24-12-16-5-3-9-26(13-16)14-18-6-4-10-28-18/h4,6-8,10-11,16H,3,5,9,12-14H2,1-2H3,(H,24,27)
• InChIKey: LUCYMVJUXYWOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1,3-dimethylindole-2-carboxamide
• 别名: 5-fluoro-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.562069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.45462912
• LogD (pH = 7.4): 2.2178795
• Log P: 3.259808
• 摩尔折射率: 108.3252 cm^3
• 极化性: 41.689266 Å^3
• 极化表面积: 50.41 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: 2.83
• LOG S: -4.41
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 5