(3R,4R)-1-({4-[methyl(phenyl)amino]phenyl}methyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 489290
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(N(c3ccccc3)C)cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C24H34N4O/c1-25-14-16-28(17-15-25)23-12-13-27(19-24(23)29)18-20-8-10-22(11-9-20)26(2)21-6-4-3-5-7-21/h3-11,23-24,29H,12-19H2,1-2H3/t23-,24-/m1/s1
• InChIKey: HGQRCIHTMMIJAW-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4615285
• LogD (pH = 7.4): 0.8593666
• Log P: 2.7618754
• 摩尔折射率: 120.5819 cm^3
• 极化性: 46.936165 Å^3
• 极化表面积: 33.19 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.03
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 5