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

• ChemBase编号: 768742
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C21H26N2O2/c1-15-9-10-16(2)21(17(15)3)25-14-20(24)23-12-5-4-8-19(23)18-7-6-11-22-13-18/h6-7,9-11,13,19H,4-5,8,12,14H2,1-3H3
• InChIKey: PMHPHPHUQQOJKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.510593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8225696
• LogD (pH = 7.4): 3.8902123
• Log P: 3.8911655
• 摩尔折射率: 99.6129 cm^3
• 极化性: 38.36405 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.51
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4