(3R,4R)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 729167
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H31N5O2/c1-23-9-11-25(12-10-23)18-7-8-24(16-20(18)27)14-17-13-22-26(15-17)19-5-3-4-6-21(19)28-2/h3-6,13,15,18,20,27H,7-12,14,16H2,1-2H3/t18-,20-/m1/s1
• InChIKey: IIVPSWNVRYERIL-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5658386
• LogD (pH = 7.4): -0.350335
• Log P: 1.0264208
• 摩尔折射率: 112.0239 cm^3
• 极化性: 43.927013 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.92
• LOG S: -0.93
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4