1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 766542
• 分子式: C15H29NO4
• 平均质量: 287.39506
• 单一同位素质量: 287.20965841
• SMILES: N1(C(=O)C(OC)(C)C)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)C(OC)(C)C
• InChI: InChI=1S/C15H29NO4/c1-14(2,20-4)13(18)16-9-5-7-15(11-16,12-17)8-6-10-19-3/h17H,5-12H2,1-4H3
• InChIKey: JLJRIWRTWOKVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• 别名: [1-(2-methoxy-2-methylpropanoyl)-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6526263
• LogD (pH = 7.4): 0.6526263
• Log P: 0.6526263
• 摩尔折射率: 78.5882 cm^3
• 极化性: 30.863976 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: 0.29
• LOG S: -1.54
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7