1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one

• ChemBase编号: 584588
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C20H31NO4/c1-15-6-7-16(2)19(17(15)3)25-12-18(23)21-10-5-8-20(13-21,14-22)9-11-24-4/h6-7,22H,5,8-14H2,1-4H3
• InChIKey: XCCOYPCMSQSBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
• 别名: {3-(2-methoxyethyl)-1-[(2,3,6-trimethylphenoxy)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.053373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4378169
• LogD (pH = 7.4): 2.4378166
• Log P: 2.4378169
• 摩尔折射率: 99.4123 cm^3
• 极化性: 38.351963 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: 2.28
• LOG S: -3.69
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7