1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 669899
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C22H28N2O2/c1-23(2)16-17-9-11-19(12-10-17)21-8-3-4-13-24(21)22(26)15-18-6-5-7-20(25)14-18/h5-7,9-12,14,21,25H,3-4,8,13,15-16H2,1-2H3
• InChIKey: ORAHAFHNADBQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
• 别名: 3-[2-(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.552708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36947465
• LogD (pH = 7.4): 1.9979558
• Log P: 3.1325755
• 摩尔折射率: 105.9296 cm^3
• 极化性: 40.95486 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.05
• LOG S: -3.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5