2-(dimethylamino)-N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-2-(4-fluorophenyl)acetamide

• ChemBase编号: 467107
• 分子式: C20H33FN4O
• 平均质量: 364.5006232
• 单一同位素质量: 364.26383992
• SMILES: C1(CCN(CC1)CC)(N(C)C)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCN1CCC(CC1)(CNC(=O)C(c1ccc(cc1)F)N(C)C)N(C)C
• InChI: InChI=1S/C20H33FN4O/c1-6-25-13-11-20(12-14-25,24(4)5)15-22-19(26)18(23(2)3)16-7-9-17(21)10-8-16/h7-10,18H,6,11-15H2,1-5H3,(H,22,26)
• InChIKey: XRDCMPSXLYJVQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.945159
• LogD (pH = 7.4): -1.0106028
• Log P: 1.4900448
• 摩尔折射率: 105.4743 cm^3
• 极化性: 40.813698 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.31
• LOG S: -3.83
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7