2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 528874
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CC(C1CCN(CC1)c1nc(ccc1C(=O)N)C(F)(F)F)N(C)C
• InChI: InChI=1S/C16H23F3N4O/c1-10(22(2)3)11-6-8-23(9-7-11)15-12(14(20)24)4-5-13(21-15)16(17,18)19/h4-5,10-11H,6-9H2,1-3H3,(H2,20,24)
• InChIKey: JEXUDNCAILJZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.564694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0024118
• LogD (pH = 7.4): -0.30543128
• Log P: 2.4763958
• 摩尔折射率: 88.0112 cm^3
• 极化性: 31.895956 Å^3
• 极化表面积: 62.46 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: 2.99
• LOG S: -4.26
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5