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

• ChemBase编号: 419440
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)Cc2cc(ccc2)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C18H27NO3/c1-15-5-3-6-16(11-15)12-17(21)19-9-4-7-18(13-19,14-20)8-10-22-2/h3,5-6,11,20H,4,7-10,12-14H2,1-2H3
• InChIKey: AVSWMNDTWRQSDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7284101
• LogD (pH = 7.4): 1.7284102
• Log P: 1.7284102
• 摩尔折射率: 88.0897 cm^3
• 极化性: 34.137615 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.73
• LOG S: -2.9
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6