N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase编号: 428690
• 分子式: C18H22FN5S
• 平均质量: 359.4641832
• 单一同位素质量: 359.15799495
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H22FN5S/c1-12-16-17(23(2)22-12)21-18(25-16)20-14-7-5-9-24(11-14)10-13-6-3-4-8-15(13)19/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,20,21)
• InChIKey: YRVLQMOOFZLCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• 别名: N-[1-(2-fluorobenzyl)piperidin-3-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.097607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0917649
• LogD (pH = 7.4): 2.7710528
• Log P: 3.192127
• 摩尔折射率: 110.5521 cm^3
• 极化性: 37.527794 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 3.35
• LOG S: -3.67
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4