(3R,4R)-1-[2-(3-methylphenyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 340552
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)c2c(c3cc(ccc3)C)cccc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ccccc1c1cccc(c1)C
• InChI: InChI=1S/C24H31N3O2/c1-18-6-5-7-19(16-18)20-8-3-4-9-21(20)24(29)27-11-10-22(23(28)17-27)26-14-12-25(2)13-15-26/h3-9,16,22-23,28H,10-15,17H2,1-2H3/t22-,23-/m1/s1
• InChIKey: ZIGOWJAQDZYFNN-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(3-methylphenyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-(3-methylphenyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(3'-methyl-2-biphenylyl)carbonyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.099613205
• LogD (pH = 7.4): 1.6729518
• Log P: 2.615516
• 摩尔折射率: 117.7055 cm^3
• 极化性: 46.54084 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.87
• LOG S: -2.49
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3