1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 550021
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C18H25NO3/c1-2-8-18(14-21)9-3-10-19(13-18)17(22)11-15-4-6-16(12-20)7-5-15/h2,4-7,20-21H,1,3,8-14H2
• InChIKey: SYWBZILHNJSLKW-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]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (3-allyl-1-{[4-(hydroxymethyl)phenyl]acetyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.732241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3817717
• LogD (pH = 7.4): 1.3817718
• Log P: 1.3817718
• 摩尔折射率: 87.8296 cm^3
• 极化性: 33.8941 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: 1.27
• LOG S: -2.5
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6