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

• ChemBase编号: 568116
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1(nccc1)c1ccc(CN2CC(Cc3ccc(F)cc3)(CO)CCC2)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)n1cccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O/c24-21-7-3-19(4-8-21)15-23(18-28)11-1-13-26(17-23)16-20-5-9-22(10-6-20)27-14-2-12-25-27/h2-10,12,14,28H,1,11,13,15-18H2
• InChIKey: KPSMRBZGOPFMET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8231016
• LogD (pH = 7.4): 2.4069977
• Log P: 4.0341043
• 摩尔折射率: 110.6612 cm^3
• 极化性: 42.721607 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.4
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6