3-{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 359902
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H27N5O2/c27-20(17-8-4-10-22-12-17)18-9-5-11-25(14-18)21(28)19-15-26(24-23-19)13-16-6-2-1-3-7-16/h4,8,10,12,15-16,18H,1-3,5-7,9,11,13-14H2
• InChIKey: QLSMJZHKASBRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 3-{1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperidine-3-carbonyl}pyridine
• 别名: (1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.843189
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5764093
• LogD (pH = 7.4): 2.583845
• Log P: 2.5839407
• 摩尔折射率: 117.4513 cm^3
• 极化性: 40.27512 Å^3
• 极化表面积: 80.98 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.62
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5