1-[(2-fluorophenyl)methyl]-N-[(3-methyloxetan-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 441139
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C(=O)CCC(C(=O)NCC2(COC2)C)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCC1(C)COC1
• InChI: InChI=1S/C18H23FN2O3/c1-18(11-24-12-18)10-20-17(23)14-6-7-16(22)21(9-14)8-13-4-2-3-5-15(13)19/h2-5,14H,6-12H2,1H3,(H,20,23)
• InChIKey: BCAOPXJIXPJZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[(3-methyloxetan-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[(3-methyloxetan-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[(3-methyl-3-oxetanyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.93897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9736608
• LogD (pH = 7.4): 0.9736612
• Log P: 0.9736612
• 摩尔折射率: 87.571 cm^3
• 极化性: 33.787148 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5