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

• ChemBase编号: 433257
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: n1c([nH]cc1C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C18H33N5O/c1-15-12-19-18(20-15)14-22-6-5-17(16(13-22)4-3-11-24)23-9-7-21(2)8-10-23/h12,16-17,24H,3-11,13-14H2,1-2H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: LLCHHRNARGOCFV-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6015716
• LogD (pH = 7.4): -1.9728825
• Log P: -0.19358285
• 摩尔折射率: 98.5223 cm^3
• 极化性: 38.430286 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: -0.45
• LOG S: -0.25
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6