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

• ChemBase编号: 395100
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(c2nc(ncc2)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ccnc(n1)C
• InChI: InChI=1S/C18H31N5O/c1-15-19-7-5-18(20-15)23-8-6-17(16(14-23)4-3-13-24)22-11-9-21(2)10-12-22/h5,7,16-17,24H,3-4,6,8-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: HCTGOGQNCUFTBN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(2-methylpyrimidin-4-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): -2.8446572
• LogD (pH = 7.4): -0.4056943
• Log P: 1.16043
• 摩尔折射率: 99.1371 cm^3
• 极化性: 37.5937 Å^3
• 极化表面积: 55.73 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: 1
• Log P: -0.49
• LOG S: -0.2
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5