N,N-diethyl-2-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 499690
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: COCCC1CCCCN1C(=O)c1nnn(c1)CC(=O)N(CC)CC
• InChI: InChI=1S/C17H29N5O3/c1-4-20(5-2)16(23)13-21-12-15(18-19-21)17(24)22-10-7-6-8-14(22)9-11-25-3/h12,14H,4-11,13H2,1-3H3
• InChIKey: RLHXKZNKNGWMEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45919883
• LogD (pH = 7.4): 0.45919895
• Log P: 0.45919895
• 摩尔折射率: 106.7367 cm^3
• 极化性: 36.120106 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: 0.65
• LOG S: -1.73
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5