{3-[(2,4-difluorophenyl)methyl]-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 367606
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(n(n1)C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-13-8-17(22-23(13)2)18(26)24-7-3-6-19(11-24,12-25)10-14-4-5-15(20)9-16(14)21/h4-5,8-9,25H,3,6-7,10-12H2,1-2H3
• InChIKey: XPJRPEZPYFXZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4608512
• LogD (pH = 7.4): 2.460855
• Log P: 2.460855
• 摩尔折射率: 106.5261 cm^3
• 极化性: 35.302097 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.69
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4