3-(hydroxymethyl)-1-[4-(3-methylphenoxy)benzoyl]piperidin-3-ol

• ChemBase编号: 410596
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(=O)c2ccc(Oc3cc(ccc3)C)cc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc(cc1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H23NO4/c1-15-4-2-5-18(12-15)25-17-8-6-16(7-9-17)19(23)21-11-3-10-20(24,13-21)14-22/h2,4-9,12,22,24H,3,10-11,13-14H2,1H3
• InChIKey: IWKIZDOVFLNGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[4-(3-methylphenoxy)benzoyl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[4-(3-methylphenoxy)benzoyl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[4-(3-methylphenoxy)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.294076
• LogD (pH = 7.4): 2.2940757
• Log P: 2.294076
• 摩尔折射率: 95.8972 cm^3
• 极化性: 36.812572 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.33
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4