1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 511671
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: N1(C(=O)Cc2cn(cc2)C)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H29FN4O2/c1-24-8-6-17(15-24)14-22(29)27-9-7-20(21(28)16-27)26-12-10-25(11-13-26)19-5-3-2-4-18(19)23/h2-6,8,15,20-21,28H,7,9-14,16H2,1H3/t20-,21-/m1/s1
• InChIKey: RWAQNOHWKVCCMQ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.053568423
• LogD (pH = 7.4): 1.505681
• Log P: 1.772417
• 摩尔折射率: 111.9499 cm^3
• 极化性: 42.353374 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.68
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4