4-(hydroxymethyl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-ol

• ChemBase编号: 742421
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27NO4/c1-24-16-6-4-15(5-7-16)19(8-2-3-9-19)17(22)20-12-10-18(23,14-21)11-13-20/h4-7,21,23H,2-3,8-14H2,1H3
• InChIKey: AKXVHDDVFBNLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1698703
• LogD (pH = 7.4): 1.1698705
• Log P: 1.1698706
• 摩尔折射率: 91.8259 cm^3
• 极化性: 35.940395 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: 1.63
• LOG S: -3.02
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4