4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methylpentyl)piperidine

• ChemBase编号: 742766
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: n1nc(cn1CC1CCN(CC(CCC)C)CC1)C1CC1
• Canonical SMILES: CCCC(CN1CCC(CC1)Cn1nnc(c1)C1CC1)C
• InChI: InChI=1S/C17H30N4/c1-3-4-14(2)11-20-9-7-15(8-10-20)12-21-13-17(18-19-21)16-5-6-16/h13-16H,3-12H2,1-2H3
• InChIKey: BZRSMFWQYAXXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methylpentyl)piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(2-methylpentyl)piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methylpentyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.083500534
• LogD (pH = 7.4): 0.90761983
• Log P: 3.5522437
• 摩尔折射率: 98.5244 cm^3
• 极化性: 33.796337 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.19
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7