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

• ChemBase编号: 729439
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(CC1)Oc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H21ClN4O2/c1-21-12-19-20-16(21)6-7-17(23)22-10-8-15(9-11-22)24-14-4-2-13(18)3-5-14/h2-5,12,15H,6-11H2,1H3
• InChIKey: GOVZYEZIWCBVRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9624191
• LogD (pH = 7.4): 0.9625909
• Log P: 0.9625931
• 摩尔折射率: 93.8643 cm^3
• 极化性: 35.407784 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.09
• LOG S: -3.53
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5