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

• ChemBase编号: 347269
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1nn(cn1)CCCC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C18H25N5O2/c1-15-6-8-17(9-7-15)25-13-16-4-2-10-22(12-16)18(24)5-3-11-23-14-19-20-21-23/h6-9,14,16H,2-5,10-13H2,1H3
• InChIKey: ZMMIFZUCYCRJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 3-[(4-methylphenoxy)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): 1.6645682
• LogD (pH = 7.4): 1.6645685
• Log P: 1.6645685
• 摩尔折射率: 108.4338 cm^3
• 极化性: 36.340816 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: 2.44
• LOG S: -3.79
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7