2-hydroxy-4-methyl-1-[4-(2-methylphenoxy)piperidin-1-yl]pentan-1-one

• ChemBase编号: 834003
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)C(CC(C)C)O
• Canonical SMILES: CC(CC(C(=O)N1CCC(CC1)Oc1ccccc1C)O)C
• InChI: InChI=1S/C18H27NO3/c1-13(2)12-16(20)18(21)19-10-8-15(9-11-19)22-17-7-5-4-6-14(17)3/h4-7,13,15-16,20H,8-12H2,1-3H3
• InChIKey: VMTWOMSWFLEPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-1-[4-(2-methylphenoxy)piperidin-1-yl]pentan-1-one
• IUPAC传统名: 2-hydroxy-4-methyl-1-[4-(2-methylphenoxy)piperidin-1-yl]pentan-1-one
• 别名: 4-methyl-1-[4-(2-methylphenoxy)-1-piperidinyl]-1-oxo-2-pentanol

理论计算性质

JChem

• Acid pKa: 13.164191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5883226
• LogD (pH = 7.4): 2.588322
• Log P: 2.5883226
• 摩尔折射率: 87.1544 cm^3
• 极化性: 34.125328 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.34
• LOG S: -4.28
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5