5-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}methyl)-2-phenylpyrimidine

• ChemBase编号: 829818
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(ncc(CN2CCN(CC3CCN(CC3)C)CC2)cn1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C22H31N5/c1-25-9-7-19(8-10-25)17-26-11-13-27(14-12-26)18-20-15-23-22(24-16-20)21-5-3-2-4-6-21/h2-6,15-16,19H,7-14,17-18H2,1H3
• InChIKey: RUJBESQSCLVZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}methyl)-2-phenylpyrimidine
• IUPAC传统名: 5-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}methyl)-2-phenylpyrimidine
• 别名: 5-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}methyl)-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.619249
• LogD (pH = 7.4): -0.34794354
• Log P: 2.6198325
• 摩尔折射率: 122.9953 cm^3
• 极化性: 44.089764 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.47
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5