5-fluoro-1-methyl-2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase编号: 474127
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C19H27FN4/c1-21-7-9-24(10-8-21)17-5-6-23(13-17)14-18-12-15-11-16(20)3-4-19(15)22(18)2/h3-4,11-12,17H,5-10,13-14H2,1-2H3
• InChIKey: NFNFVRCUIYELDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-1-methyl-2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}indole
• 别名: 5-fluoro-1-methyl-2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.109792
• LogD (pH = 7.4): 0.12019034
• Log P: 2.1137497
• 摩尔折射率: 97.3136 cm^3
• 极化性: 38.492916 Å^3
• 极化表面积: 14.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.31
• 极化表面积: 14.65 Å^2
• 可自由旋转的化学键: 3