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

• ChemBase编号: 713740
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-19-17(21-20-13)7-8-18(23)22-11-9-16(10-12-22)25-15-5-3-14(24-2)4-6-15/h3-6,16H,7-12H2,1-2H3,(H,19,20,21)
• InChIKey: VAXRFMKVTFAYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 4-(4-methoxyphenoxy)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2671295
• LogD (pH = 7.4): 1.2601529
• Log P: 1.2679247
• 摩尔折射率: 94.9409 cm^3
• 极化性: 36.04113 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.99
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6