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

• ChemBase编号: 582103
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(C(=O)COc2cc(c(cc2)C)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H29NO4/c1-15-5-6-17(11-16(15)2)24-12-18(22)20-9-4-7-19(13-20,14-21)8-10-23-3/h5-6,11,21H,4,7-10,12-14H2,1-3H3
• InChIKey: ZGKKPELFVJFKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
• 别名: [1-[(3,4-dimethylphenoxy)acetyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9243953
• LogD (pH = 7.4): 1.9243953
• Log P: 1.9243953
• 摩尔折射率: 94.3711 cm^3
• 极化性: 36.587257 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.82
• LOG S: -3.2
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7