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

• ChemBase编号: 326982
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: N1(CC(C(=O)NCc2cc(F)ccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1cccc(c1)F
• InChI: InChI=1S/C18H23FN2O2/c19-15-5-3-4-13(10-15)11-20-18(23)14-8-9-17(22)21(12-14)16-6-1-2-7-16/h3-5,10,14,16H,1-2,6-9,11-12H2,(H,20,23)
• InChIKey: DVXVMFBJUWEVFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878322
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1058974
• LogD (pH = 7.4): 2.1058977
• Log P: 2.1058977
• 摩尔折射率: 85.8026 cm^3
• 极化性: 33.06256 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: 2.49
• LOG S: -3.89
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4