1-[1-(4-fluorobenzoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 842924
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: c1(nnn(c1)C1CN(C(=O)c2ccc(cc2)F)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O3/c1-27-10-8-20-17(25)16-12-24(22-21-16)15-3-2-9-23(11-15)18(26)13-4-6-14(19)7-5-13/h4-7,12,15H,2-3,8-11H2,1H3,(H,20,25)
• InChIKey: MJXNYNKPMWKFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorobenzoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(4-fluorobenzoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-fluorobenzoyl)-3-piperidinyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 108.3534 cm^3
• 极化性: 36.027424 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.693323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1414005
• LogD (pH = 7.4): 1.1413814
• Log P: 1.1414009

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.65