1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(4-fluorophenoxy)ethan-1-one

• ChemBase编号: 837476
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1nc(cn1CC1CCN(C(=O)COc2ccc(F)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O2/c18-14-1-3-16(4-2-14)25-12-17(24)22-7-5-13(6-8-22)10-23-11-15(9-19)20-21-23/h1-4,11,13H,5-10,12,19H2
• InChIKey: LAIDJSTYSPGHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(4-fluorophenoxy)ethanone
• 别名: 1-[1-({1-[(4-fluorophenoxy)acetyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• Acid pKa: 16.586502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9641608
• LogD (pH = 7.4): -0.29907814
• Log P: 0.60137707
• 摩尔折射率: 101.9884 cm^3
• 极化性: 34.74924 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.19
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6