1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 405838
• 分子式: C22H29F2N3O2
• 平均质量: 405.4813664
• 单一同位素质量: 405.22278362
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1)C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H29F2N3O2/c1-15-19(16(2)26(3)25-15)7-8-21(29)27-10-4-9-22(13-27,14-28)12-17-5-6-18(23)11-20(17)24/h5-6,11,28H,4,7-10,12-14H2,1-3H3
• InChIKey: YRDSEQWLHJYCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: {3-(2,4-difluorobenzyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.05949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6285884
• LogD (pH = 7.4): 2.631077
• Log P: 2.631109
• 摩尔折射率: 120.142 cm^3
• 极化性: 40.906155 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: 1.16
• LOG S: -6.07
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6