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

• ChemBase编号: 322523
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C23H26FN3O/c24-21-9-4-8-19(12-21)22-20(14-25-26-22)15-27-11-5-10-23(16-27,17-28)13-18-6-2-1-3-7-18/h1-4,6-9,12,14,28H,5,10-11,13,15-17H2,(H,25,26)
• InChIKey: CTRVRMVSZLCKPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.327994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1337001
• LogD (pH = 7.4): 2.767816
• Log P: 4.2855453
• 摩尔折射率: 110.7511 cm^3
• 极化性: 43.41319 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -3.67
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6