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

• ChemBase编号: 706286
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)NC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C20H29FN4O2/c1-24(2)19(16-5-3-4-6-17(16)21)20(27)23-15-9-11-25(12-10-15)13-18(26)22-14-7-8-14/h3-6,14-15,19H,7-13H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: ULWYAXVYMXAJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.336509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9453454
• LogD (pH = 7.4): 0.3157429
• Log P: 0.55110496
• 摩尔折射率: 102.8317 cm^3
• 极化性: 39.79021 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.4
• LOG S: -3.14
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7