2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase编号: 528132
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC1CCN(c2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H23F2N3O/c1-14-17(16-5-4-7-19(24)22(16)25-14)13-21(28)26-15-9-11-27(12-10-15)20-8-3-2-6-18(20)23/h2-8,15,25H,9-13H2,1H3,(H,26,28)
• InChIKey: DZCCMSBCKNEAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.2926035
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5293493
• LogD (pH = 7.4): 3.5293806
• Log P: 3.529381
• 摩尔折射率: 106.7031 cm^3
• 极化性: 40.70652 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: 1
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.87
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4