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

• ChemBase编号: 420839
• 分子式: C20H34N6O3
• 平均质量: 406.52236
• 单一同位素质量: 406.26923898
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCC(CC1)C(N1CCOCC1)C)CC
• InChI: InChI=1S/C20H34N6O3/c1-4-23(5-2)19(27)15-26-14-18(21-22-26)20(28)25-8-6-17(7-9-25)16(3)24-10-12-29-13-11-24/h14,16-17H,4-13,15H2,1-3H3
• InChIKey: SXFXBRFUZNXYHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3709645
• LogD (pH = 7.4): -0.5975547
• Log P: 0.22156297
• 摩尔折射率: 122.778 cm^3
• 极化性: 42.430374 Å^3
• 极化表面积: 83.8 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: 0.09
• LOG S: -0.57
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5