2-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 708715
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H30N2O2/c1-4-10-19(15-22)11-5-12-21(14-19)18(23)13-16-6-8-17(9-7-16)20(2)3/h6-9,22H,4-5,10-15H2,1-3H3
• InChIKey: FBEZMJNXKZMANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
• 别名: (1-{[4-(dimethylamino)phenyl]acetyl}-3-propylpiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.070469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4668431
• LogD (pH = 7.4): 2.5598292
• Log P: 2.5611534
• 摩尔折射率: 95.3982 cm^3
• 极化性: 36.505154 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.03
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6