2-(dimethylamino)-2-(4-fluorophenyl)-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide

• ChemBase编号: 525184
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(NC1CCN(CC1)C1CCOCC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NC1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C20H30FN3O2/c1-23(2)19(15-3-5-16(21)6-4-15)20(25)22-17-7-11-24(12-8-17)18-9-13-26-14-10-18/h3-6,17-19H,7-14H2,1-2H3,(H,22,25)
• InChIKey: JRXJBDWLTHIXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.805438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7181985
• LogD (pH = 7.4): -0.9613867
• Log P: 1.1520098
• 摩尔折射率: 101.2925 cm^3
• 极化性: 39.26008 Å^3
• 极化表面积: 44.81 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: 3.5
• LOG S: -4.84
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5