N-{2-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-oxoethyl}acetamide

• ChemBase编号: 687141
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: N1(C(=O)CNC(=O)C)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: CC(=O)NCC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H27FN4O3/c1-14(25)21-12-19(27)24-7-6-17(18(26)13-24)23-10-8-22(9-11-23)16-5-3-2-4-15(16)20/h2-5,17-18,26H,6-13H2,1H3,(H,21,25)/t17-,18-/m1/s1
• InChIKey: AGLSJLXWBATGFD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-oxoethyl}acetamide
• 别名: N-(2-{(3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-hydroxy-1-piperidinyl}-2-oxoethyl)acetamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 7.4): -0.7375028
• Log P: -0.47076628
• 摩尔折射率: 100.376 cm^3
• 极化性: 38.241463 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.1750555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2967513

Provided by Chembridge

• Log P: 0.45
• LOG S: -2.34
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2