2-methyl-1-[4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 367730
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: N1(C(=O)C(C)C)CCC(CNc2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CNc1nccc(n1)CCC(F)(F)F)C(C)C
• InChI: InChI=1S/C17H25F3N4O/c1-12(2)15(25)24-9-5-13(6-10-24)11-22-16-21-8-4-14(23-16)3-7-17(18,19)20/h4,8,12-13H,3,5-7,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: MXUNAYBARKOMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]propan-1-one
• 别名: N-[(1-isobutyrylpiperidin-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.881158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6099675
• LogD (pH = 7.4): 2.6255565
• Log P: 2.6257591
• 摩尔折射率: 91.2065 cm^3
• 极化性: 33.31945 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6