(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 560379
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=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)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C24H28FN5O2/c1-16-6-7-19-17(14-16)23(27-26-19)24(32)30-9-8-21(22(31)15-30)29-12-10-28(11-13-29)20-5-3-2-4-18(20)25/h2-7,14,21-22,31H,8-13,15H2,1H3,(H,26,27)/t21-,22-/m1/s1
• InChIKey: ZCXOOGIROAIMMB-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indazole-3-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.386906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9646472
• LogD (pH = 7.4): 2.4797761
• Log P: 2.711025
• 摩尔折射率: 122.9273 cm^3
• 极化性: 46.900978 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.0
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3