{1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 508143
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25N5O2/c28-21(19-8-4-5-12-23-19)18-10-13-26(14-11-18)22(29)20-16-27(25-24-20)15-9-17-6-2-1-3-7-17/h1-8,12,16,18,21,28H,9-11,13-15H2
• InChIKey: WLNDMROHLJTMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: (1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)(2-pyridinyl)methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -5.06
• 极化表面积: 84.14 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.552011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.246732
• LogD (pH = 7.4): 2.2954354
• Log P: 2.2960963
• 摩尔折射率: 121.4069 cm^3
• 极化性: 41.860325 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6