1-{3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 652497
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)Cc2cc(ccc2)C)CC(CN(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1cccc(c1)C)CN(C)C
• InChI: InChI=1S/C18H28N2O2/c1-15-6-4-7-16(10-15)11-17(22)20-9-5-8-18(13-20,14-21)12-19(2)3/h4,6-7,10,21H,5,8-9,11-14H2,1-3H3
• InChIKey: SWASIOGCGKUZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(3-methylphenyl)ethanone
• 别名: {3-[(dimethylamino)methyl]-1-[(3-methylphenyl)acetyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.031566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5688783
• LogD (pH = 7.4): 0.11347857
• Log P: 1.5053691
• 摩尔折射率: 90.3103 cm^3
• 极化性: 34.97529 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: 1.6
• LOG S: -2.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5