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

• ChemBase编号: 386052
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: N1([C@H]2[C@@H](CN(Cc3ncc[nH]3)CC2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C21H31N5O/c27-20-16-25(17-21-22-8-9-23-21)11-7-19(20)26-14-12-24(13-15-26)10-6-18-4-2-1-3-5-18/h1-5,8-9,19-20,27H,6-7,10-17H2,(H,22,23)/t19-,20-/m1/s1
• InChIKey: SQEAOEKODCNLOE-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9675243
• LogD (pH = 7.4): -0.18752868
• Log P: 1.0661044
• 摩尔折射率: 108.8484 cm^3
• 极化性: 42.506874 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: 0.55
• LOG S: -0.94
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6