N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 511767
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C(=O)(N1CCC(NC(=O)c2cc3nn[nH]c3cc2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H22N6O3/c24-16(12-1-2-14-15(11-12)20-21-19-14)18-13-3-5-22(6-4-13)17(25)23-7-9-26-10-8-23/h1-2,11,13H,3-10H2,(H,18,24)(H,19,20,21)
• InChIKey: IOTUTALYINQQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.215648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47621092
• LogD (pH = 7.4): -0.535559
• Log P: -0.47539485
• 摩尔折射率: 95.3001 cm^3
• 极化性: 36.643024 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.41
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2