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

• ChemBase编号: 761846
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N1CCC(CC1)(CN(C)C)O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(CC1(O)CCN(CC1)C(=O)C(c1ccc(cc1)C)N(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-6-8-16(9-7-15)17(21(4)5)18(23)22-12-10-19(24,11-13-22)14-20(2)3/h6-9,17,24H,10-14H2,1-5H3
• InChIKey: CAFHJQWRDDCXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.166973
• LogD (pH = 7.4): -1.055484
• Log P: 1.018886
• 摩尔折射率: 98.7204 cm^3
• 极化性: 38.341625 Å^3
• 极化表面积: 47.02 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: 1.84
• LOG S: -3.2
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5