1-[3-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-3-ol

• ChemBase编号: 470921
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: n1c(c(cn1c1ccccc1)CNCCCN1CC(O)CCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCCN1CCCC(C1)O)c1ccccc1
• InChI: InChI=1S/C25H31FN4O2/c1-32-22-10-11-23(24(26)15-22)25-19(17-30(28-25)20-7-3-2-4-8-20)16-27-12-6-14-29-13-5-9-21(31)18-29/h2-4,7-8,10-11,15,17,21,27,31H,5-6,9,12-14,16,18H2,1H3
• InChIKey: ZSVZYEIOBHFQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-3-ol
• IUPAC传统名: 1-[3-({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}amino)propyl]piperidin-3-ol
• 别名: 1-[3-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)propyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.886531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8784705
• LogD (pH = 7.4): 0.6742413
• Log P: 3.4895864
• 摩尔折射率: 125.4995 cm^3
• 极化性: 50.052376 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.19
• LOG S: -4.15
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8