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

• ChemBase编号: 647234
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: c1(C(C(=O)NCCN2CCC(CC2)O)N(C)C)cc(F)ccc1
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C17H26FN3O2/c1-20(2)16(13-4-3-5-14(18)12-13)17(23)19-8-11-21-9-6-15(22)7-10-21/h3-5,12,15-16,22H,6-11H2,1-2H3,(H,19,23)
• InChIKey: HCTQJGBVFIKNGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6601715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.839173
• LogD (pH = 7.4): -0.078634165
• Log P: 0.5007217
• 摩尔折射率: 89.1093 cm^3
• 极化性: 34.398514 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: 0.38
• LOG S: -1.88
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6