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

• ChemBase编号: 337119
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C18H29N5O3/c1-2-26-18(25)15-6-10-22(11-7-15)17(24)16-14-23(20-19-16)13-12-21-8-4-3-5-9-21/h14-15H,2-13H2,1H3
• InChIKey: JEMIYVVQCQPTSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7939765
• LogD (pH = 7.4): -0.059488095
• Log P: 1.1488961
• 摩尔折射率: 109.8789 cm^3
• 极化性: 37.53535 Å^3
• 极化表面积: 80.56 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: 7
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.57
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5