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

• ChemBase编号: 756429
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C23H30N2O2/c1-24(2)16-19-10-12-21(13-11-19)22-5-3-4-14-25(22)23(27)15-18-6-8-20(17-26)9-7-18/h6-13,22,26H,3-5,14-17H2,1-2H3
• InChIKey: HHLIUPDSDOEOJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09689991
• LogD (pH = 7.4): 1.5333502
• Log P: 3.060057
• 摩尔折射率: 110.7646 cm^3
• 极化性: 42.809566 Å^3
• 极化表面积: 43.78 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: 2.6
• LOG S: -4.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6