methyl(2-methylpropyl){2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 696141
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nnn(c1)CCN(CC(C)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(CN(CCn1nnc(c1)C(=O)N1CCCCC1)C)C
• InChI: InChI=1S/C15H27N5O/c1-13(2)11-18(3)9-10-20-12-14(16-17-20)15(21)19-7-5-4-6-8-19/h12-13H,4-11H2,1-3H3
• InChIKey: UXCLARYVIBUXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-methylpropyl){2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: methyl(2-methylpropyl){2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: N,2-dimethyl-N-{2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5189649
• LogD (pH = 7.4): -0.11220336
• Log P: 1.8173866
• 摩尔折射率: 95.7235 cm^3
• 极化性: 31.927025 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.7
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5