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

• ChemBase编号: 399258
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)CCn1nnnc1C
• InChI: InChI=1S/C16H26N6O2/c1-13-17-18-19-22(13)12-7-15(23)20-10-5-14(6-11-20)16(24)21-8-3-2-4-9-21/h14H,2-12H2,1H3
• InChIKey: ZMSFBNSWBGWGSL-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-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6049331
• LogD (pH = 7.4): -0.6049317
• Log P: -0.6049317
• 摩尔折射率: 102.5144 cm^3
• 极化性: 33.96744 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.91
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4