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

• ChemBase编号: 459918
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCCCCC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NC1CCCCCCC1
• InChI: InChI=1S/C21H29FN2O2/c22-19-11-7-6-8-16(19)14-24-15-17(12-13-20(24)25)21(26)23-18-9-4-2-1-3-5-10-18/h6-8,11,17-18H,1-5,9-10,12-15H2,(H,23,26)
• InChIKey: DQFVMHJTLFJGIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4396033
• LogD (pH = 7.4): 3.4396038
• Log P: 3.4396038
• 摩尔折射率: 99.6056 cm^3
• 极化性: 38.570713 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.31
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4