1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 549367
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)COc1ccc(cc1)C)C
• InChI: InChI=1S/C17H26N2O3/c1-14-5-7-15(8-6-14)22-11-16(20)19-10-4-9-17(21,13-19)12-18(2)3/h5-8,21H,4,9-13H2,1-3H3
• InChIKey: DDPRIOOOAFTGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(4-methylphenoxy)ethanone
• 别名: 3-[(dimethylamino)methyl]-1-[(4-methylphenoxy)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.021903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0317748
• LogD (pH = 7.4): -0.4347933
• Log P: 1.1652645
• 摩尔折射率: 86.6748 cm^3
• 极化性: 33.81054 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.34
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5