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

• ChemBase编号: 696692
• 分子式: C20H19F6N3O
• 平均质量: 431.3747792
• 单一同位素质量: 431.14323156
• SMILES: C(c1cc(C(F)(F)F)cc(C(=O)NC2CN(Cc3ncccc3)CCC2)c1)(F)(F)F
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H19F6N3O/c21-19(22,23)14-8-13(9-15(10-14)20(24,25)26)18(30)28-17-5-3-7-29(12-17)11-16-4-1-2-6-27-16/h1-2,4,6,8-10,17H,3,5,7,11-12H2,(H,28,30)
• InChIKey: ZRKINYXQNPQHBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7933207
• LogD (pH = 7.4): 3.8187308
• Log P: 3.8757408
• 摩尔折射率: 99.1443 cm^3
• 极化性: 36.053654 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.08
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4