1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 583151
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CCN(C(=O)CCCN3CCCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-16-15-17(2)21-19(20-16)24-13-11-23(12-14-24)18(25)7-6-10-22-8-4-3-5-9-22/h15H,3-14H2,1-2H3
• InChIKey: NSZLXOOREUHYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 4,6-dimethyl-2-{4-[4-(1-piperidinyl)butanoyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0235653
• LogD (pH = 7.4): -0.54303265
• Log P: 1.4408581
• 摩尔折射率: 101.6266 cm^3
• 极化性: 38.42365 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.21
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5