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

• ChemBase编号: 387975
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: N1(C(=O)c2cc(c3c(C)cccc3)ccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C20H23NO3/c1-14-5-2-3-8-18(14)15-6-4-7-16(11-15)20(24)21-10-9-17(13-22)19(23)12-21/h2-8,11,17,19,22-23H,9-10,12-13H2,1H3/t17-,19+/m1/s1
• InChIKey: YFGJDELWGFIGRZ-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1771984
• LogD (pH = 7.4): 2.1771984
• Log P: 2.1771984
• 摩尔折射率: 94.9122 cm^3
• 极化性: 37.43794 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.66
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3