2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 465311
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c18-17(19,20)13-4-3-12(14(21)25)15(22-13)23-9-5-11(6-10-23)16(26)24-7-1-2-8-24/h3-4,11H,1-2,5-10H2,(H2,21,25)
• InChIKey: YHNCDBUGTCMRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.564419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6916885
• LogD (pH = 7.4): 1.6917312
• Log P: 1.6917315
• 摩尔折射率: 90.8618 cm^3
• 极化性: 32.819164 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4