4-(hydroxymethyl)-1-(2-phenoxybenzoyl)piperidin-4-ol

• ChemBase编号: 529620
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C(=O)(c1c(Oc2ccccc2)cccc1)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C19H21NO4/c21-14-19(23)10-12-20(13-11-19)18(22)16-8-4-5-9-17(16)24-15-6-2-1-3-7-15/h1-9,21,23H,10-14H2
• InChIKey: NENQIRVNKVMWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(2-phenoxybenzoyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(2-phenoxybenzoyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(2-phenoxybenzoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3232516
• LogD (pH = 7.4): 1.3232516
• Log P: 1.3232517
• 摩尔折射率: 91.0768 cm^3
• 极化性: 35.052284 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: 1.19
• LOG S: -2.6
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4