1-({1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 445351
• 分子式: C19H25N5O5
• 平均质量: 403.4323
• 单一同位素质量: 403.18556893
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C19H25N5O5/c25-18(15-8-16(29-13-15)11-22-4-6-28-7-5-22)23-3-1-2-14(9-23)10-24-12-17(19(26)27)20-21-24/h8,12-14H,1-7,9-11H2,(H,26,27)
• InChIKey: GWHKYQUSIIHPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[5-(4-morpholinylmethyl)-3-furoyl]-3-piperidinyl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.023139
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.114537
• LogD (pH = 7.4): -2.9879842
• Log P: -1.9141538
• 摩尔折射率: 115.3227 cm^3
• 极化性: 39.066196 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.59
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 6