methyl 4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 535649
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(c(CN2CCC(Cc3ccc(F)cc3)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-24-18(23)17-15(11-20-21-17)12-22-8-6-14(7-9-22)10-13-2-4-16(19)5-3-13/h2-5,11,14H,6-10,12H2,1H3,(H,20,21)
• InChIKey: CXSXCZBGXREYOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.971796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3358816
• LogD (pH = 7.4): 2.9454625
• Log P: 3.2666137
• 摩尔折射率: 91.5444 cm^3
• 极化性: 34.44805 Å^3
• 极化表面积: 58.22 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: 2.67
• LOG S: -2.89
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6