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

• ChemBase编号: 700795
• 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(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H23N5O/c1-13-5-3-6-15(11-13)16-7-4-9-21(12-16)17(23)8-10-22-14(2)18-19-20-22/h3,5-6,11,16H,4,7-10,12H2,1-2H3
• InChIKey: NIQOFVUNCSZWHO-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-(3-methylphenyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one
• 别名: 3-(3-methylphenyl)-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6937457
• LogD (pH = 7.4): 1.6937463
• Log P: 1.6937463
• 摩尔折射率: 102.1247 cm^3
• 极化性: 33.729095 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: 1.98
• LOG S: -3.18
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4