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

• ChemBase编号: 432620
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: N1([C@@H]2[C@@H](CN(Cc3ncc[nH]3)CC2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ncc[nH]1
• InChI: InChI=1S/C17H31N5O/c1-20-8-10-22(11-9-20)16-4-7-21(13-15(16)3-2-12-23)14-17-18-5-6-19-17/h5-6,15-16,23H,2-4,7-14H2,1H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: AQAFYFXVFKNXGL-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6185875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.590243
• LogD (pH = 7.4): -2.0916865
• Log P: -0.32495302
• 摩尔折射率: 93.9308 cm^3
• 极化性: 36.664352 Å^3
• 极化表面积: 58.63 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: 2
• Log P: -0.91
• LOG S: 0.24
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6