3-[(3R,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 584958
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)nc(ncc1CC)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc(C)ncc1CC
• InChI: InChI=1S/C20H35N5O/c1-4-17-14-21-16(2)22-20(17)25-8-7-19(18(15-25)6-5-13-26)24-11-9-23(3)10-12-24/h14,18-19,26H,4-13,15H2,1-3H3/t18-,19+/m1/s1
• InChIKey: ZMMGVZHORWFBIR-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7448123
• LogD (pH = 7.4): 0.5209973
• Log P: 2.080476
• 摩尔折射率: 108.7793 cm^3
• 极化性: 41.20036 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.25
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6