6-oxo-N-[(1-phenylcyclopentyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 547857
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccccc3)CCCC2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-22-12-11-19(16-27(22)17-21-10-4-7-15-25-21)23(29)26-18-24(13-5-6-14-24)20-8-2-1-3-9-20/h1-4,7-10,15,19H,5-6,11-14,16-18H2,(H,26,29)
• InChIKey: QEJBQVLRVKZMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(1-phenylcyclopentyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(1-phenylcyclopentyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[(1-phenylcyclopentyl)methyl]-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.5940895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6361263
• LogD (pH = 7.4): 2.6535854
• Log P: 2.653813
• 摩尔折射率: 112.131 cm^3
• 极化性: 43.92035 Å^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.9