1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxamide

• ChemBase编号: 525923
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1(C(=O)CCC(C(=O)N(C/C=C/c2ccccc2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C23H25FN2O2/c1-25(14-6-10-18-7-3-2-4-8-18)23(28)20-12-13-22(27)26(17-20)16-19-9-5-11-21(24)15-19/h2-11,15,20H,12-14,16-17H2,1H3/b10-6+
• InChIKey: LSJZGVOMPDKEQW-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-methyl-6-oxo-N-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3092604
• LogD (pH = 7.4): 3.3092608
• Log P: 3.3092608
• 摩尔折射率: 109.2173 cm^3
• 极化性: 41.346222 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6