(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol

• ChemBase编号: 556699
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1cccc(c1)F)CCCc1ccccc1
• InChI: InChI=1S/C25H30FN3O/c26-23-11-4-10-21(15-23)24-22(16-27-28-24)17-29-14-6-13-25(18-29,19-30)12-5-9-20-7-2-1-3-8-20/h1-4,7-8,10-11,15-16,30H,5-6,9,12-14,17-19H2,(H,27,28)
• InChIKey: OXJADLTXBIJXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol
• 别名: [1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.329975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0695546
• LogD (pH = 7.4): 3.7347026
• Log P: 5.1746826
• 摩尔折射率: 119.9531 cm^3
• 极化性: 47.10361 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -4.55
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8