1-cyclobutyl-4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase编号: 585167
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: n1nc(cn1CC1CCN(CC1)C1CCC1)C1CCCC1
• Canonical SMILES: C1CC(C1)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C17H28N4/c1-2-5-15(4-1)17-13-21(19-18-17)12-14-8-10-20(11-9-14)16-6-3-7-16/h13-16H,1-12H2
• InChIKey: JVSHXUMNKQGWJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18732467
• LogD (pH = 7.4): 1.0290799
• Log P: 3.2180738
• 摩尔折射率: 96.5924 cm^3
• 极化性: 33.06501 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.54
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4