1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 633687
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(Cc2ccc(F)cc2)(CO)CCC1)C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O2/c1-16-20(17(2)25(3)24-16)9-10-21(28)26-12-4-11-22(14-26,15-27)13-18-5-7-19(23)8-6-18/h5-8,27H,4,9-15H2,1-3H3
• InChIKey: SNRGWONRTJOVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: {3-(4-fluorobenzyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4858866
• LogD (pH = 7.4): 2.4883752
• Log P: 2.4884071
• 摩尔折射率: 119.9256 cm^3
• 极化性: 41.195095 Å^3
• 极化表面积: 58.36 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: 1.01
• LOG S: -5.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6