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

• ChemBase编号: 727866
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H27FN4O/c1-25(2)20(18-5-3-4-6-19(18)22)21(27)24-17-9-13-26(14-10-17)15-16-7-11-23-12-8-16/h3-8,11-12,17,20H,9-10,13-15H2,1-2H3,(H,24,27)
• InChIKey: CAKVTPGRVSJEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(4-pyridinylmethyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.229272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6212877
• LogD (pH = 7.4): 0.9291119
• Log P: 1.6976243
• 摩尔折射率: 105.2727 cm^3
• 极化性: 40.613075 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.58
• LOG S: -1.95
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6