1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 375621
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C(=O)Cc1cccs1
• InChI: InChI=1S/C23H31N3O2S/c27-22-18-26(23(28)17-20-7-4-16-29-20)11-9-21(22)25-14-12-24(13-15-25)10-8-19-5-2-1-3-6-19/h1-7,16,21-22,27H,8-15,17-18H2/t21-,22-/m1/s1
• InChIKey: AKXPEKLFTMVRQG-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: (3R*,4R*)-4-[4-(2-phenylethyl)-1-piperazinyl]-1-(2-thienylacetyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.20486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4845111
• LogD (pH = 7.4): 1.2738678
• Log P: 2.3610504
• 摩尔折射率: 117.837 cm^3
• 极化性: 45.858208 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.56
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6