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

• ChemBase编号: 416093
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)(CO)Cc1ccccc1F)C
• InChI: InChI=1S/C21H30FN3O/c1-3-10-25-14-19(17(2)23-25)13-24-11-6-9-21(15-24,16-26)12-18-7-4-5-8-20(18)22/h4-5,7-8,14,26H,3,6,9-13,15-16H2,1-2H3
• InChIKey: GVHBYYFMJHKYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[(3-methyl-1-propyl-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): 0.9131252
• LogD (pH = 7.4): 2.678131
• Log P: 3.3868463
• 摩尔折射率: 115.067 cm^3
• 极化性: 39.656063 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.42
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5