{3-[(2-fluorophenyl)methyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 323208
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1(ncc(c1)CN1CC(Cc2c(F)cccc2)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN3O/c24-22-10-5-4-7-20(22)13-23(18-28)11-6-12-26(17-23)15-19-14-25-27(16-19)21-8-2-1-3-9-21/h1-5,7-10,14,16,28H,6,11-13,15,17-18H2
• InChIKey: UUYYCOMTNBXIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6855766
• LogD (pH = 7.4): 3.4316154
• Log P: 4.0341043
• 摩尔折射率: 110.6612 cm^3
• 极化性: 42.723946 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: -3.97
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6