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

• ChemBase编号: 723797
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(C(N3CCOCC3)C)CC1)c2
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H25N5O2/c1-13(22-8-10-25-11-9-22)14-4-6-23(7-5-14)18(24)15-2-3-16-17(12-15)20-21-19-16/h2-3,12-14H,4-11H2,1H3,(H,19,20,21)
• InChIKey: CKLQISXLSUNOJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.18
• 极化表面积: 74.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.479933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3053894
• LogD (pH = 7.4): 0.40802386
• Log P: 0.70378923
• 摩尔折射率: 96.6923 cm^3
• 极化性: 37.622242 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3