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

• ChemBase编号: 329792
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(Oc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H21FN4O2/c1-21-12-19-20-16(21)5-6-17(23)22-9-7-14(8-10-22)24-15-4-2-3-13(18)11-15/h2-4,11-12,14H,5-10H2,1H3
• InChIKey: ZWLBDXFZTGDZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 4-(3-fluorophenoxy)-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): 0.50107634
• LogD (pH = 7.4): 0.5012481
• Log P: 0.5012503
• 摩尔折射率: 89.2759 cm^3
• 极化性: 33.225952 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: 1.5
• LOG S: -2.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5