2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide

• ChemBase编号: 827815
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)CCNC(=O)C(c2cc(F)ccc2)N(C)C)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C19H28FN3O2/c1-14-8-11-23(12-9-14)17(24)7-10-21-19(25)18(22(2)3)15-5-4-6-16(20)13-15/h4-6,13-14,18H,7-12H2,1-3H3,(H,21,25)
• InChIKey: PRCIXVCXKISDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.874529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23813841
• LogD (pH = 7.4): 1.5362202
• Log P: 1.6568084
• 摩尔折射率: 96.4561 cm^3
• 极化性: 37.145966 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6