1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 692732
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)CCCN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc(c1C)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-16-17(2)20-15-21-19(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: KZOZIMOFTCWZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 4,5-dimethyl-6-{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): -2.0752332
• LogD (pH = 7.4): -0.25414026
• Log P: 1.7385808
• 摩尔折射率: 102.4438 cm^3
• 极化性: 38.421127 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: 1.73
• LOG S: -3.2
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5