1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 417483
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C18H25NO3/c1-2-10-18(14-20)11-3-12-19(13-18)17(22)9-6-15-4-7-16(21)8-5-15/h2,4-5,7-8,20-21H,1,3,6,9-14H2
• InChIKey: YHJBPCRZIBTSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[3-allyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.290082
• LogD (pH = 7.4): 2.2867498
• Log P: 2.290125
• 摩尔折射率: 87.5956 cm^3
• 极化性: 33.88581 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.74
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6