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

• ChemBase编号: 687048
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ncccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccccn1)N1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(24-10-4-1-5-11-24)18-15-25(22-21-18)17-7-12-23(13-8-17)14-16-6-2-3-9-20-16/h2-3,6,9,15,17H,1,4-5,7-8,10-14H2
• InChIKey: CATKBYQGUPLICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({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): -0.60027164
• LogD (pH = 7.4): 0.9283045
• Log P: 1.1695176
• 摩尔折射率: 111.3448 cm^3
• 极化性: 38.050156 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: -2.59
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4