4-(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 562444
• 分子式: C20H31FN4O2
• 平均质量: 378.4841432
• 单一同位素质量: 378.24310447
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCCN(C)C)NCc1c(F)cccc1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C20H31FN4O2/c1-24(2)14-11-22-19(26)8-7-16-9-12-25(13-10-16)20(27)23-15-17-5-3-4-6-18(17)21/h3-6,16H,7-15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: MAVGUDZURQRBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: 4-(3-{[2-(dimethylamino)ethyl]amino}-3-oxopropyl)-N-(2-fluorobenzyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.37975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5721211
• LogD (pH = 7.4): 0.17637298
• Log P: 1.3160281
• 摩尔折射率: 104.9577 cm^3
• 极化性: 40.1312 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.94
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8