[1-({1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 652784
• 分子式: C17H21F2N5O2
• 平均质量: 365.3777464
• 单一同位素质量: 365.16633138
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(OC(F)F)cccc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C17H21F2N5O2/c18-17(19)26-15-4-2-1-3-14(15)16(25)23-7-5-12(6-8-23)10-24-11-13(9-20)21-22-24/h1-4,11-12,17H,5-10,20H2
• InChIKey: ZHKCJYHFLIMVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.000505
• LogD (pH = 7.4): 0.6645778
• Log P: 1.565033
• 摩尔折射率: 102.9525 cm^3
• 极化性: 34.36646 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: 0.18
• LOG S: -3.33
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5