3-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-ol

• ChemBase编号: 639542
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-6-2-3-9-17(15)13-23-14-18(20-21-23)19(25)22-10-4-7-16(12-22)8-5-11-24/h2-3,6,9,14,16,24H,4-5,7-8,10-13H2,1H3
• InChIKey: HOAMPVGVVNBCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-ol
• 别名: 3-(1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6097648
• LogD (pH = 7.4): 2.609765
• Log P: 2.609765
• 摩尔折射率: 109.2163 cm^3
• 极化性: 36.85175 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.39
• LOG S: -4.18
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6