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

• ChemBase编号: 771543
• 分子式: C17H21F2N5O
• 平均质量: 349.3783464
• 单一同位素质量: 349.17141676
• SMILES: n1nc(cn1CC1CCN(C(=O)Cc2c(cc(cc2)F)F)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C17H21F2N5O/c18-14-2-1-13(16(19)8-14)7-17(25)23-5-3-12(4-6-23)10-24-11-15(9-20)21-22-24/h1-2,8,11-12H,3-7,9-10,20H2
• InChIKey: KEQCBHYYZSLRBO-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-(2,4-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
• 别名: 1-[1-({1-[(2,4-difluorophenyl)acetyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5040227
• LogD (pH = 7.4): 0.16106005
• Log P: 1.0615152
• 摩尔折射率: 100.9646 cm^3
• 极化性: 33.771404 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.22
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5