(3R,4R)-1-(2-methylfuran-3-carbonyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 498217
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)c(occ1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C(=O)c1ccoc1C
• InChI: InChI=1S/C23H31N3O3/c1-18-20(9-16-29-18)23(28)26-11-8-21(22(27)17-26)25-14-12-24(13-15-25)10-7-19-5-3-2-4-6-19/h2-6,9,16,21-22,27H,7-8,10-15,17H2,1H3/t21-,22-/m1/s1
• InChIKey: VDXAQBJRTIQUDJ-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.016675
• LogD (pH = 7.4): 0.7450503
• Log P: 1.8078104
• 摩尔折射率: 114.5588 cm^3
• 极化性: 43.785107 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.22
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5