[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 418595
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(nn1C)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O2/c1-3-17-11-18(23(2)22-17)19(26)24-10-4-9-20(13-24,14-25)12-15-5-7-16(21)8-6-15/h5-8,11,25H,3-4,9-10,12-14H2,1-2H3
• InChIKey: MRYCCABWZGVHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-ethyl-2-methylpyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4845543
• LogD (pH = 7.4): 2.4846475
• Log P: 2.4846487
• 摩尔折射率: 110.6279 cm^3
• 极化性: 37.396877 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.7
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4