7-fluoro-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 525185
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C19H26FN3O2/c1-13-15-7-4-8-16(20)18(15)22-17(13)19(25)21-9-5-11-23-10-3-2-6-14(23)12-24/h4,7-8,14,22,24H,2-3,5-6,9-12H2,1H3,(H,21,25)
• InChIKey: GSRPXAOWMVYMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-methyl-1H-indole-2-carboxamide
• 别名: 7-fluoro-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.872952
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2283816
• LogD (pH = 7.4): 0.3138751
• Log P: 2.021084
• 摩尔折射率: 97.2437 cm^3
• 极化性: 37.783047 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.64
• LOG S: -4.84
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6