(3R,4R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 362774
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C22H33N5O/c1-24-12-9-23-22(24)18-26-11-8-20(21(28)17-26)27-15-13-25(14-16-27)10-7-19-5-3-2-4-6-19/h2-6,9,12,20-21,28H,7-8,10-11,13-18H2,1H3/t20-,21-/m1/s1
• InChIKey: GRANZRUXZTVGBT-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2230625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.760892
• LogD (pH = 7.4): 0.021636866
• Log P: 1.2897804
• 摩尔折射率: 113.7451 cm^3
• 极化性: 44.26862 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.25
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6