1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 674032
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(COc2c(F)cccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28FN3O2/c1-15-18(16(2)24(3)23-15)10-11-21(26)25-12-6-7-17(13-25)14-27-20-9-5-4-8-19(20)22/h4-5,8-9,17H,6-7,10-14H2,1-3H3
• InChIKey: JCTYTVUSHMZHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-[(2-fluorophenoxy)methyl]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.749314
• LogD (pH = 7.4): 2.7518027
• Log P: 2.7518344
• 摩尔折射率: 115.1466 cm^3
• 极化性: 39.415993 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.78
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6