4-{3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 666621
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO3/c1-18(2,22)9-8-14-5-3-7-16(11-14)17(21)19-10-4-6-15(12-19)13-20/h3,5,7,11,15,20,22H,4,6,8-10,12-13H2,1-2H3
• InChIKey: AIPVUPDCTVUYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.106242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7544869
• LogD (pH = 7.4): 1.754487
• Log P: 1.7544872
• 摩尔折射率: 88.6022 cm^3
• 极化性: 33.848423 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.92
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5