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

• ChemBase编号: 409901
• 分子式: C18H23F2N5O2
• 平均质量: 379.4043264
• 单一同位素质量: 379.18198144
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)F)F)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N5O2/c1-27-9-6-21-18(26)17-12-25(23-22-17)14-4-7-24(8-5-14)11-13-2-3-15(19)16(20)10-13/h2-3,10,12,14H,4-9,11H2,1H3,(H,21,26)
• InChIKey: PMGYROGLOFMRMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3801793
• LogD (pH = 7.4): 1.191609
• Log P: 1.4701043
• 摩尔折射率: 108.4615 cm^3
• 极化性: 36.146347 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: 2.43
• LOG S: -3.92
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6