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

• ChemBase编号: 851421
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: N1(CCC(Cc2cc(F)ccc2)(CC1)CO)C(CCn1nccc1)C
• Canonical SMILES: OCC1(CCN(CC1)C(CCn1cccn1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O/c1-17(6-11-24-10-3-9-22-24)23-12-7-20(16-25,8-13-23)15-18-4-2-5-19(21)14-18/h2-5,9-10,14,17,25H,6-8,11-13,15-16H2,1H3
• InChIKey: LEQPRALLRVRUEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6402848
• LogD (pH = 7.4): 0.5411586
• Log P: 2.774021
• 摩尔折射率: 110.1175 cm^3
• 极化性: 37.89831 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: 2.78
• LOG S: -3.44
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7