2-(dimethylamino)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 630396
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(N1CCC(CC1)CO)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-4-6-15(7-5-13)16(18(2)3)17(21)19-10-8-14(12-20)9-11-19/h4-7,14,16,20H,8-12H2,1-3H3
• InChIKey: OXLKYEMJKFWDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3740254
• LogD (pH = 7.4): 1.2275834
• Log P: 1.5370734
• 摩尔折射率: 85.6297 cm^3
• 极化性: 33.12941 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4