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

• ChemBase编号: 351468
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)C1CCN(Cc2cnccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(24-9-2-1-3-10-24)18-15-25(22-21-18)17-6-11-23(12-7-17)14-16-5-4-8-20-13-16/h4-5,8,13,15,17H,1-3,6-7,9-12,14H2
• InChIKey: NAJDYUOZELLIPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4019835
• LogD (pH = 7.4): 0.36485302
• Log P: 1.0880457
• 摩尔折射率: 111.867 cm^3
• 极化性: 38.049324 Å^3
• 极化表面积: 67.15 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: 1.59
• LOG S: -2.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4