4-({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 398871
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1n(cc(n1)CN1CCC(Oc2ccncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-17(5-3-1)24-15-16(21-22-24)14-23-12-8-19(9-13-23)25-18-6-10-20-11-7-18/h1-7,10-11,15,19H,8-9,12-14H2
• InChIKey: OVDSQEYQVUHCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 4-({1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}oxy)pyridine
• 别名: 4-({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-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): 0.35996476
• LogD (pH = 7.4): 2.0261383
• Log P: 2.135596
• 摩尔折射率: 96.6245 cm^3
• 极化性: 37.746056 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.68
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5