(3R,4R)-4-(hydroxymethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol

• ChemBase编号: 477524
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(C(=O)c2c(CCc3cc(OC)ccc3)cccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1CC[C@@H]([C@H](C1)O)CO
• InChI: InChI=1S/C22H27NO4/c1-27-19-7-4-5-16(13-19)9-10-17-6-2-3-8-20(17)22(26)23-12-11-18(15-24)21(25)14-23/h2-8,13,18,21,24-25H,9-12,14-15H2,1H3/t18-,21+/m1/s1
• InChIKey: WTOHKTMLICRAHZ-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.395243
• LogD (pH = 7.4): 2.3952432
• Log P: 2.3952432
• 摩尔折射率: 105.5362 cm^3
• 极化性: 40.360756 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.13
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6