1-[(4-fluorophenyl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 697972
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN5O2/c1-27-11-10-24-8-6-15(7-9-24)12-21-19(26)18-14-25(23-22-18)13-16-2-4-17(20)5-3-16/h2-5,14-15H,6-13H2,1H3,(H,21,26)
• InChIKey: RYXCQYWPIBFHBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.387124
• LogD (pH = 7.4): 0.22880644
• Log P: 1.7880031
• 摩尔折射率: 113.0631 cm^3
• 极化性: 38.229156 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.7
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7