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

• ChemBase编号: 553050
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1ccccc1C1CNCC1)C
• InChI: InChI=1S/C21H22FN3O/c1-25(13-17-11-15-10-16(22)6-7-20(15)24-17)21(26)19-5-3-2-4-18(19)14-8-9-23-12-14/h2-7,10-11,14,23-24H,8-9,12-13H2,1H3
• InChIKey: OPUUVRHWYRUPJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722328
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.3390434
• LogD (pH = 7.4): 0.025606615
• Log P: 2.8956263
• 摩尔折射率: 101.4658 cm^3
• 极化性: 39.374355 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: 1.72
• LOG S: -3.23
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4