3-(furan-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 816822
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: N1(C(=O)CCc2occc2)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C21H27NO3/c23-17-21(11-10-18-5-2-1-3-6-18)12-14-22(15-13-21)20(24)9-8-19-7-4-16-25-19/h1-7,16,23H,8-15,17H2
• InChIKey: DGKDYRRYXWOZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(2-furyl)propanoyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.779914
• LogD (pH = 7.4): 2.779914
• Log P: 2.779914
• 摩尔折射率: 98.3645 cm^3
• 极化性: 38.064095 Å^3
• 极化表面积: 53.68 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: 2.25
• LOG S: -3.85
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7