{1-[(1-pentylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 443018
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: n1nc(cn1CC1CN(CCC1)CCCCC)CO
• Canonical SMILES: CCCCCN1CCCC(C1)Cn1nnc(c1)CO
• InChI: InChI=1S/C14H26N4O/c1-2-3-4-7-17-8-5-6-13(9-17)10-18-11-14(12-19)15-16-18/h11,13,19H,2-10,12H2,1H3
• InChIKey: FCQCNIPHIDAIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-pentylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[(1-pentylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanol
• 别名: {1-[(1-pentylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.904903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8170836
• LogD (pH = 7.4): -0.821169
• Log P: 1.6317835
• 摩尔折射率: 88.257 cm^3
• 极化性: 29.690636 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.55
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7