N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 774767
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NCCN1C(CO)CCCC1)c2)C(F)(F)F
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c18-17(19,20)16-22-13-5-4-11(9-14(13)23-16)15(26)21-6-8-24-7-2-1-3-12(24)10-25/h4-5,9,12,25H,1-3,6-8,10H2,(H,21,26)(H,22,23)
• InChIKey: YVTJSTAQZIQWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.81797
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.63269097
• LogD (pH = 7.4): 1.1142575
• Log P: 1.4647288
• 摩尔折射率: 90.5181 cm^3
• 极化性: 34.713043 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6