1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 466746
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H23FN4O2/c1-13-20-17(22-21-13)8-9-18(24)23-10-2-3-14(11-23)12-25-16-6-4-15(19)5-7-16/h4-7,14H,2-3,8-12H2,1H3,(H,20,21,22)
• InChIKey: VSEABNFGVOFIAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.083786
• LogD (pH = 7.4): 2.0768096
• Log P: 2.0845814
• 摩尔折射率: 93.4133 cm^3
• 极化性: 35.049458 Å^3
• 极化表面积: 71.11 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: 2.0
• LOG S: -3.43
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6