2-chloro-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 345356
• 分子式: C19H19ClF3N3O
• 平均质量: 397.8218696
• 单一同位素质量: 397.11687458
• SMILES: c1(C(=O)NC2CN(Cc3ncccc3)CCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H19ClF3N3O/c20-17-7-6-13(19(21,22)23)10-16(17)18(27)25-15-5-3-9-26(12-15)11-14-4-1-2-8-24-14/h1-2,4,6-8,10,15H,3,5,9,11-12H2,(H,25,27)
• InChIKey: YFMOTWOAWJMRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.343044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5562937
• LogD (pH = 7.4): 3.549697
• Log P: 3.601937
• 摩尔折射率: 97.9754 cm^3
• 极化性: 36.68056 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.27
• LOG S: -4.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4