5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 600125
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H25N5O2/c24-18(14-4-5-16-17(13-14)20-21-19-16)23-7-2-1-3-15(23)6-8-22-9-11-25-12-10-22/h4-5,13,15H,1-3,6-12H2,(H,19,20,21)
• InChIKey: ZKRSFANCOOUAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• 别名: 5-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.236545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21132505
• LogD (pH = 7.4): 1.1404933
• Log P: 1.1174489
• 摩尔折射率: 96.7011 cm^3
• 极化性: 37.622223 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4