1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 359691
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C19H29NO4/c1-16-5-7-17(8-6-16)24-13-18(22)20-11-3-9-19(14-20,15-21)10-4-12-23-2/h5-8,21H,3-4,9-15H2,1-2H3
• InChIKey: SSJDNNLHRIMHJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.057137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8555427
• LogD (pH = 7.4): 1.8555427
• Log P: 1.8555427
• 摩尔折射率: 93.9309 cm^3
• 极化性: 36.663506 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.98
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8