N'-({1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)ethanediamide

• ChemBase编号: 763781
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(CNC(=O)C(=O)N)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)CNC(=O)C(=O)N
• InChI: InChI=1S/C18H23FN4O2/c1-11-14-7-13(19)4-5-15(14)22-16(11)10-23-6-2-3-12(9-23)8-21-18(25)17(20)24/h4-5,7,12,22H,2-3,6,8-10H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: QCYGMDNLGMYWLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2478485
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6798992
• LogD (pH = 7.4): 0.05118125
• Log P: 1.2743624
• 摩尔折射率: 93.9842 cm^3
• 极化性: 36.73877 Å^3
• 极化表面积: 91.22 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: 3
• Log P: 1.15
• LOG S: -2.71
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5