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

• ChemBase编号: 540632
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1n(cc(n1)CN1CC(OCc2cnccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-2-7-19(8-3-1)25-14-18(22-23-25)13-24-11-5-9-20(15-24)26-16-17-6-4-10-21-12-17/h1-4,6-8,10,12,14,20H,5,9,11,13,15-16H2
• InChIKey: RJNNAYGXZPGVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-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): 1.2883838
• LogD (pH = 7.4): 2.5319252
• Log P: 2.626447
• 摩尔折射率: 101.5076 cm^3
• 极化性: 39.602707 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.06
• LOG S: -1.2
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6