2-cyclobutyl-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 435744
• 分子式: C16H27NO2
• 平均质量: 265.39108
• 单一同位素质量: 265.20417911
• SMILES: N1(C(=O)CC2CCC2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CC1CCC1)CC1CC1
• InChI: InChI=1S/C16H27NO2/c18-12-16(10-14-5-6-14)7-2-8-17(11-16)15(19)9-13-3-1-4-13/h13-14,18H,1-12H2
• InChIKey: BLWLVPWXSRAYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: [1-(cyclobutylacetyl)-3-(cyclopropylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8550282
• LogD (pH = 7.4): 1.8550293
• Log P: 1.8550293
• 摩尔折射率: 75.5694 cm^3
• 极化性: 29.839233 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.2
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5