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

• ChemBase编号: 738060
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1Cl)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H21ClN4O2/c1-12-19-16(21-20-12)6-7-17(23)22-10-8-13(9-11-22)24-15-5-3-2-4-14(15)18/h2-5,13H,6-11H2,1H3,(H,19,20,21)
• InChIKey: HNZBVEOCHYSFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 4-(2-chlorophenoxy)-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): 2.0274017
• LogD (pH = 7.4): 2.020425
• Log P: 2.0281968
• 摩尔折射率: 93.2825 cm^3
• 极化性: 35.42634 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.52
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5