ethyl 3-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 624240
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)NCCC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H29N5O3/c1-2-26-17(24)7-10-19-18(25)22-11-8-15(9-12-22)23-13-16(20-21-23)14-5-3-4-6-14/h13-15H,2-12H2,1H3,(H,19,25)
• InChIKey: BEGSZKIDOQFBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidine-1-carbonylamino]propanoate
• 别名: ethyl 3-({[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}amino)propanoate

理论计算性质

JChem

• Acid pKa: 14.7970295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1820588
• LogD (pH = 7.4): 1.1820627
• Log P: 1.1820629
• 摩尔折射率: 108.1085 cm^3
• 极化性: 37.360878 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.72
• LOG S: -3.32
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7