3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one

• ChemBase编号: 642295
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CCn1nnnc1C
• InChI: InChI=1S/C17H23N5O/c1-14-18-19-20-22(14)12-9-16(23)21-11-6-10-17(2,13-21)15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3
• InChIKey: KQBFDECHNOFGSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.558325
• LogD (pH = 7.4): 1.5583258
• Log P: 1.5583258
• 摩尔折射率: 101.4816 cm^3
• 极化性: 33.804996 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4