1-{1-[(4-hydroxyphenyl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 788628
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(CC(C(=O)CCc2ccccc2)CCC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(cc1)O)CCc1ccccc1
• InChI: InChI=1S/C21H25NO2/c23-20-11-8-18(9-12-20)15-22-14-4-7-19(16-22)21(24)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13-16H2
• InChIKey: SOAYATPGMFHHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-hydroxyphenyl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[(4-hydroxyphenyl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-[1-(4-hydroxybenzyl)-3-piperidinyl]-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 9.516761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7701899
• LogD (pH = 7.4): 3.5399783
• Log P: 4.2554164
• 摩尔折射率: 97.6835 cm^3
• 极化性: 37.993927 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.58
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6