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

• ChemBase编号: 377613
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)nnn(c1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O/c29-23(22-18-27(26-25-22)17-14-19-8-2-1-3-9-19)28-16-7-5-11-21(28)13-12-20-10-4-6-15-24-20/h1-4,6,8-10,15,18,21H,5,7,11-14,16-17H2
• InChIKey: QRAHUHCONKEUQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6939375
• LogD (pH = 7.4): 3.740655
• Log P: 3.7412868
• 摩尔折射率: 124.3859 cm^3
• 极化性: 43.07827 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.64
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7