1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2-phenylethyl)piperidine

• ChemBase编号: 461175
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-21(20-16-25(23-22-20)15-19-7-4-14-27-19)24-12-10-18(11-13-24)9-8-17-5-2-1-3-6-17/h1-3,5-6,16,18-19H,4,7-15H2
• InChIKey: GFRJSJFXZRKHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2-phenylethyl)piperidine
• IUPAC传统名: 1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-(2-phenylethyl)piperidine
• 别名: 4-(2-phenylethyl)-1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2829883
• LogD (pH = 7.4): 3.2829883
• Log P: 3.2829883
• 摩尔折射率: 116.0605 cm^3
• 极化性: 39.879448 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.77
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6