1-(piperidin-3-ylmethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 332943
• 分子式: C18H22F3N5O
• 平均质量: 381.3953896
• 单一同位素质量: 381.17764501
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N5O/c19-18(20,21)15-5-1-3-13(9-15)6-8-23-17(27)16-12-26(25-24-16)11-14-4-2-7-22-10-14/h1,3,5,9,12,14,22H,2,4,6-8,10-11H2,(H,23,27)
• InChIKey: UGCLAHBRNMOCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(piperidin-3-ylmethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(piperidin-3-ylmethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7137058
• LogD (pH = 7.4): -0.24198925
• Log P: 2.3686736
• 摩尔折射率: 107.1384 cm^3
• 极化性: 35.267216 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.63
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6