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

• ChemBase编号: 332412
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(F)ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN5O2/c1-26-10-7-20-18(25)17-13-24(22-21-17)16-5-8-23(9-6-16)12-14-3-2-4-15(19)11-14/h2-4,11,13,16H,5-10,12H2,1H3,(H,20,25)
• InChIKey: YYQJRVUMYXCQNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0930617
• LogD (pH = 7.4): 0.66501004
• Log P: 1.3274024
• 摩尔折射率: 108.2451 cm^3
• 极化性: 36.396896 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6