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

• ChemBase编号: 529043
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c25-19(18-14-24(22-21-18)15-5-2-1-3-6-15)23-11-8-16(9-12-23)26-17-7-4-10-20-13-17/h4,7,10,13-16H,1-3,5-6,8-9,11-12H2
• InChIKey: YAQDDYWUMIXSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]oxy}pyridine
• IUPAC传统名: 3-{[1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)piperidin-4-yl]oxy}pyridine
• 别名: 3-({1-[(1-cyclohexyl-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): 1.8696408
• LogD (pH = 7.4): 1.9369345
• Log P: 1.9378821
• 摩尔折射率: 108.6597 cm^3
• 极化性: 37.221596 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.94
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4