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

• ChemBase编号: 576853
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H31N5O2/c28-22(21-17-27(24-23-21)16-15-25-11-5-2-6-12-25)26-13-9-20(10-14-26)29-18-19-7-3-1-4-8-19/h1,3-4,7-8,17,20H,2,5-6,9-16,18H2
• InChIKey: OXPQIXUXZBODSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6841241
• LogD (pH = 7.4): 1.0503659
• Log P: 2.2587426
• 摩尔折射率: 125.0674 cm^3
• 极化性: 43.318054 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.36
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7