2-(dimethylamino)-N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-methylphenyl)acetamide

• ChemBase编号: 560108
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-4-6-17(7-5-15)18(21(2)3)19(24)20-10-13-22-11-8-16(14-23)9-12-22/h4-7,16,18,23H,8-14H2,1-3H3,(H,20,24)
• InChIKey: QLPLDRBIYUTVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{2-[4-(hydroxymethyl)-1-piperidinyl]ethyl}-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.2740345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.714427
• LogD (pH = 7.4): 0.43574104
• Log P: 1.3320419
• 摩尔折射率: 98.7521 cm^3
• 极化性: 38.341625 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.88
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7