1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 645847
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(CC(C(=O)Cc2ccccc2)CCC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-25-21-13-17(9-10-19(21)23)14-22-11-5-8-18(15-22)20(24)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,18,23H,5,8,11-12,14-15H2,1H3
• InChIKey: GCZWCHNFQGSANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-[1-(4-hydroxy-3-methoxybenzyl)-3-piperidinyl]-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 9.93304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5202005
• LogD (pH = 7.4): 3.2604718
• Log P: 3.8463895
• 摩尔折射率: 99.5457 cm^3
• 极化性: 38.649315 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.88
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6