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

• ChemBase编号: 694763
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C24H28FN5O2/c25-19-6-2-4-8-21(19)27-11-13-28(14-12-27)22-9-10-29(16-23(22)31)24(32)17-30-15-18-5-1-3-7-20(18)26-30/h1-8,15,22-23,31H,9-14,16-17H2/t22-,23-/m1/s1
• InChIKey: SSGBILXLYYRZFJ-DHIUTWEWSA-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-(2H-indazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(indazol-2-yl)ethanone
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(2H-indazol-2-ylacetyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28627893
• LogD (pH = 7.4): 1.8455431
• Log P: 2.112279
• 摩尔折射率: 132.053 cm^3
• 极化性: 47.187283 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4