2-{4-[4-(benzyloxy)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

• ChemBase编号: 546926
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCC(CC1)OCc1ccccc1)CC
• InChI: InChI=1S/C21H29N5O3/c1-3-24(4-2)20(27)15-26-14-19(22-23-26)21(28)25-12-10-18(11-13-25)29-16-17-8-6-5-7-9-17/h5-9,14,18H,3-4,10-13,15-16H2,1-2H3
• InChIKey: KPDBMIDYJARFJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2217406
• LogD (pH = 7.4): 1.2217407
• Log P: 1.2217407
• 摩尔折射率: 122.1037 cm^3
• 极化性: 41.9909 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -3.28
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6