N,N-diethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-3-carboxamide

• ChemBase编号: 339077
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: c1(N2CC(C(=O)N(CC)CC)CCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1nccc(n1)CCC(F)(F)F)CC
• InChI: InChI=1S/C17H25F3N4O/c1-3-23(4-2)15(25)13-6-5-11-24(12-13)16-21-10-8-14(22-16)7-9-17(18,19)20/h8,10,13H,3-7,9,11-12H2,1-2H3
• InChIKey: IFLJQDPGLOJCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8761656
• LogD (pH = 7.4): 2.8861167
• Log P: 2.886245
• 摩尔折射率: 91.0403 cm^3
• 极化性: 33.319035 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6