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

• ChemBase编号: 417617
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-21(20-16-26(24-23-20)14-8-17-5-2-1-3-6-17)25-12-9-18(10-13-25)28-19-7-4-11-22-15-19/h1-7,11,15-16,18H,8-10,12-14H2
• InChIKey: UMSARFZAKAOXOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0835047
• LogD (pH = 7.4): 2.1507983
• Log P: 2.1517458
• 摩尔折射率: 117.0131 cm^3
• 极化性: 40.083572 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -4.22
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6