1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 534414
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: N1(CC(C(=O)Cc2ccccc2)CCC1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H23NO2/c1-15-9-10-18(22-15)14-20-11-5-8-17(13-20)19(21)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3
• InChIKey: NYINODKBOAJIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.40178
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0332589
• LogD (pH = 7.4): 2.8036544
• Log P: 3.567434
• 摩尔折射率: 88.6422 cm^3
• 极化性: 34.157764 Å^3
• 极化表面积: 33.45 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.13
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 5