1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 591727
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)CC2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H33N5O/c1-4-7-23-8-5-18(6-9-23)14-19(26)24-10-12-25(13-11-24)20-16(2)17(3)21-15-22-20/h15,18H,4-14H2,1-3H3
• InChIKey: GBERNLNDXVLKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 4,5-dimethyl-6-{4-[(1-propyl-4-piperidinyl)acetyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7757946
• LogD (pH = 7.4): 0.07273147
• Log P: 2.0256
• 摩尔折射率: 106.9924 cm^3
• 极化性: 40.261967 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: 2.03
• LOG S: -3.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5