(3R,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 599689
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H31N5O/c1-4-5-15-12-19-14(2)20-18(15)23-7-6-16(17(24)13-23)22-10-8-21(3)9-11-22/h12,16-17,24H,4-11,13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: MYMIOIGTCZZCIA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(2-methyl-5-propyl-4-pyrimidinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4796952
• LogD (pH = 7.4): 0.8841092
• Log P: 1.8810022
• 摩尔折射率: 98.9303 cm^3
• 极化性: 37.5164 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -0.91
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4