2-[({1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 560102
• 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(CC1)OCc1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c28-22(21-16-27(25-24-21)15-9-18-6-2-1-3-7-18)26-13-10-20(11-14-26)29-17-19-8-4-5-12-23-19/h1-8,12,16,20H,9-11,13-15,17H2
• InChIKey: NDCHVVYDBWXTRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2585256
• LogD (pH = 7.4): 2.2665622
• Log P: 2.2666657
• 摩尔折射率: 121.5948 cm^3
• 极化性: 41.9325 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -5.01
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7