1-[(2-fluorophenyl)methyl]-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 751189
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCC(C(=O)N(CCC2(O)CCCC2)C)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C21H29FN2O3/c1-23(13-12-21(27)10-4-5-11-21)20(26)17-8-9-19(25)24(15-17)14-16-6-2-3-7-18(16)22/h2-3,6-7,17,27H,4-5,8-15H2,1H3
• InChIKey: OYCQDBCZVRJSNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6231999
• LogD (pH = 7.4): 1.6232003
• Log P: 1.6232003
• 摩尔折射率: 101.7466 cm^3
• 极化性: 39.215256 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6