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

• ChemBase编号: 493242
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1nn(cn1)CCCC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H22FN5O2/c18-15-5-7-16(8-6-15)25-12-14-3-1-9-22(11-14)17(24)4-2-10-23-13-19-20-21-23/h5-8,13-14H,1-4,9-12H2
• InChIKey: MAPHOTRXHRVXCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2938488
• LogD (pH = 7.4): 1.2938491
• Log P: 1.2938491
• 摩尔折射率: 103.609 cm^3
• 极化性: 34.302803 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.53
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7