2-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 759265
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(C(C(=O)NCCN2CCC(CC2)O)N(C)C)cc(ccc1)C
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H29N3O2/c1-14-5-4-6-15(13-14)17(20(2)3)18(23)19-9-12-21-10-7-16(22)8-11-21/h4-6,13,16-17,22H,7-12H2,1-3H3,(H,19,23)
• InChIKey: AUEHAYAUMLVXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(4-hydroxy-1-piperidinyl)ethyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.062377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9133348
• LogD (pH = 7.4): 0.15985546
• Log P: 0.8714411
• 摩尔折射率: 93.9341 cm^3
• 极化性: 36.498505 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.2
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6