2-(carbamoylamino)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 433294
• 分子式: C14H18F3N5O2
• 平均质量: 345.3202296
• 单一同位素质量: 345.1412595
• SMILES: C(c1cnc(N2CC(NC(=O)CNC(=O)N)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CNC(=O)N
• InChI: InChI=1S/C14H18F3N5O2/c15-14(16,17)9-3-4-11(19-6-9)22-5-1-2-10(8-22)21-12(23)7-20-13(18)24/h3-4,6,10H,1-2,5,7-8H2,(H,21,23)(H3,18,20,24)
• InChIKey: PSPTURYPHTZCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.444022
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19648673
• LogD (pH = 7.4): 0.3815156
• Log P: 0.3845218
• 摩尔折射率: 80.7019 cm^3
• 极化性: 29.458544 Å^3
• 极化表面积: 100.35 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: 3
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.86
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4