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

• ChemBase编号: 690454
• 分子式: C22H30FN5O2
• 平均质量: 415.5043032
• 单一同位素质量: 415.23835345
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)O)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H30FN5O2/c1-3-17-15(2)21(25-24-17)22(30)28-9-8-19(20(29)14-28)27-12-10-26(11-13-27)18-7-5-4-6-16(18)23/h4-7,19-20,29H,3,8-14H2,1-2H3,(H,24,25)/t19-,20-/m1/s1
• InChIKey: MHEHZJSRIFBNJY-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21367417
• LogD (pH = 7.4): 1.7825687
• Log P: 2.058204
• 摩尔折射率: 116.0675 cm^3
• 极化性: 43.037033 Å^3
• 极化表面积: 75.7 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: 2
• Log P: 1.8
• LOG S: -4.35
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3