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

• ChemBase编号: 687248
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: N1(C(=O)CCn2cnnc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C17H21FN4O2/c18-15-3-5-16(6-4-15)24-11-14-2-1-8-22(10-14)17(23)7-9-21-12-19-20-13-21/h3-6,12-14H,1-2,7-11H2
• InChIKey: SSWMPCYJCOOFCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7702007
• LogD (pH = 7.4): 0.7704729
• Log P: 0.7704764
• 摩尔折射率: 89.4451 cm^3
• 极化性: 33.30338 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.0
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6