1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(1-methyl-1H-indazol-5-yl)urea

• ChemBase编号: 539640
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: n1n(c2c(c1)cc(NC(=O)NC1CN(Cc3c(F)cccc3)CCC1)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cnn2C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c1-26-20-9-8-17(11-16(20)12-23-26)24-21(28)25-18-6-4-10-27(14-18)13-15-5-2-3-7-19(15)22/h2-3,5,7-9,11-12,18H,4,6,10,13-14H2,1H3,(H2,24,25,28)
• InChIKey: IGNZSFJDPOROEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(1-methyl-1H-indazol-5-yl)urea
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(1-methylindazol-5-yl)urea
• 别名: N-[1-(2-fluorobenzyl)piperidin-3-yl]-N'-(1-methyl-1H-indazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.279139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1721399
• LogD (pH = 7.4): 2.6765337
• Log P: 2.8992088
• 摩尔折射率: 119.7848 cm^3
• 极化性: 41.658398 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4