(3R,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 359754
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(oc(c(c1)C)C)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C24H35N3O2/c1-19-16-22(29-20(19)2)17-26-11-9-23(24(28)18-26)27-14-12-25(13-15-27)10-8-21-6-4-3-5-7-21/h3-7,16,23-24,28H,8-15,17-18H2,1-2H3/t23-,24-/m1/s1
• InChIKey: TVJMHWOCIANSJP-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(4,5-dimethyl-2-furyl)methyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.449938
• LogD (pH = 7.4): 1.0048673
• Log P: 2.8846374
• 摩尔折射率: 119.1484 cm^3
• 极化性: 46.087166 Å^3
• 极化表面积: 43.09 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: 1
• Log P: 2.84
• LOG S: -2.17
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6