3-(hydroxymethyl)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-ol

• ChemBase编号: 352548
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: C1(C(=O)N2CC(O)(CO)CCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)C1(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H23NO4/c1-22-14-5-3-13(4-6-14)17(8-9-17)15(20)18-10-2-7-16(21,11-18)12-19/h3-6,19,21H,2,7-12H2,1H3
• InChIKey: BPJFKXVUQLNSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7381361
• LogD (pH = 7.4): 0.73813593
• Log P: 0.73813623
• 摩尔折射率: 82.4031 cm^3
• 极化性: 32.266205 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: 0.41
• LOG S: -1.78
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4