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

• ChemBase编号: 486230
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1c(c[nH]c1C)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C22H33N5O/c1-18-23-15-20(24-18)16-26-10-8-21(22(28)17-26)27-13-11-25(12-14-27)9-7-19-5-3-2-4-6-19/h2-6,15,21-22,28H,7-14,16-17H2,1H3,(H,23,24)/t21-,22-/m1/s1
• InChIKey: WQLJOHBRDQFGFX-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6469514
• LogD (pH = 7.4): -0.19431065
• Log P: 1.1974745
• 摩尔折射率: 113.4399 cm^3
• 极化性: 44.27137 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: 0.82
• LOG S: -1.46
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6