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

• ChemBase编号: 489077
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H23N5O3/c1-13-18-19-20-22(13)12-9-17(23)21-10-7-16(8-11-21)25-15-5-3-14(24-2)4-6-15/h3-6,16H,7-12H2,1-2H3
• InChIKey: SMDCYASZDJHWGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3257213
• LogD (pH = 7.4): 0.32572195
• Log P: 0.32572195
• 摩尔折射率: 104.8223 cm^3
• 极化性: 35.206966 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.67
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6