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

• ChemBase编号: 650142
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H22FN5O2/c1-13-19-20-21-23(13)10-8-17(24)22-9-2-3-14(11-22)12-25-16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-12H2,1H3
• InChIKey: GNVYLAIMVRXQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1282519
• LogD (pH = 7.4): 1.1282526
• Log P: 1.1282526
• 摩尔折射率: 103.2947 cm^3
• 极化性: 34.226917 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.61
• LOG S: -3.11
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6