1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 865188
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CCN(C(=O)CCC3N(C)CCCC3)CC2)nc(cnc1C)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H31N5O/c1-15-14-20-16(2)19(21-15)24-12-10-23(11-13-24)18(25)8-7-17-6-4-5-9-22(17)3/h14,17H,4-13H2,1-3H3
• InChIKey: AJZBDPCERQZKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 2,5-dimethyl-3-{4-[3-(1-methyl-2-piperidinyl)propanoyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4516902
• LogD (pH = 7.4): -1.0866486
• Log P: 0.9044622
• 摩尔折射率: 100.6862 cm^3
• 极化性: 38.42361 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4