1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-ethoxypropan-1-one

• ChemBase编号: 756706
• 分子式: C15H27NO3
• 平均质量: 269.37978
• 单一同位素质量: 269.19909373
• SMILES: N1(C(=O)CCOCC)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: CCOCCC(=O)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C15H27NO3/c1-2-19-9-6-14(18)16-8-3-7-15(11-16,12-17)10-13-4-5-13/h13,17H,2-12H2,1H3
• InChIKey: VMMOXTDTFPQFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-ethoxypropan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-ethoxypropan-1-one
• 别名: [3-(cyclopropylmethyl)-1-(3-ethoxypropanoyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86176187
• LogD (pH = 7.4): 0.8617621
• Log P: 0.8617621
• 摩尔折射率: 74.8955 cm^3
• 极化性: 29.428865 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.45
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7