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

• ChemBase编号: 335843
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C18H27NO4/c1-23-10-8-18(14-21)7-2-9-19(13-18)17(22)11-15-3-5-16(12-20)6-4-15/h3-6,20-21H,2,7-14H2,1H3
• InChIKey: GIUMKMNWEFDASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.734954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44763893
• LogD (pH = 7.4): 0.44763905
• Log P: 0.44763905
• 摩尔折射率: 89.8644 cm^3
• 极化性: 34.836746 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -1.62
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7