(3R,4R)-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 502916
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H29N5O3/c1-23-9-11-24(12-10-23)17-7-8-25(15-19(17)27)21(28)16-13-22-26(14-16)18-5-3-4-6-20(18)29-2/h3-6,13-14,17,19,27H,7-12,15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: BLFKQQCXSSCRGY-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3066664
• LogD (pH = 7.4): -0.53289604
• Log P: 0.3830165
• 摩尔折射率: 112.353 cm^3
• 极化性: 43.39873 Å^3
• 极化表面积: 74.07 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: 7
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.02
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3