N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide

• ChemBase编号: 465092
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C22H24FN3O/c1-26(14-20-12-18-11-19(23)7-8-21(18)25-20)22(27)16-5-2-4-15(10-16)17-6-3-9-24-13-17/h2,4-5,7-8,10-12,17,24-25H,3,6,9,13-14H2,1H3
• InChIKey: VTQZHFUORQRONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.722326
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.12413638
• LogD (pH = 7.4): 0.8675462
• Log P: 3.340195
• 摩尔折射率: 106.0668 cm^3
• 极化性: 41.217216 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4