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

• ChemBase编号: 737299
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(n(cnn1)C(C)C)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H26N4O/c1-4-14(10-19)6-5-7-17(9-14)8-13-16-15-11-18(13)12(2)3/h11-12,19H,4-10H2,1-3H3
• InChIKey: HSYOZFPIMWJORP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91026455
• LogD (pH = 7.4): 0.4975404
• Log P: 0.66308373
• 摩尔折射率: 78.5502 cm^3
• 极化性: 29.696316 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5