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

• ChemBase编号: 719509
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(n[nH]c1CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c1-24-12-2-4-13(5-3-12)25-14-8-10-22(11-9-14)16(23)7-6-15-19-17(18)21-20-15/h2-5,14H,6-11H2,1H3,(H,19,20,21)
• InChIKey: XKTACLPGIZOAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.581773
• LogD (pH = 7.4): 1.5397868
• Log P: 1.5823375
• 摩尔折射率: 95.8151 cm^3
• 极化性: 36.33426 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: 2.5
• LOG S: -4.0
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6