1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 365912
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccccc3)CCCC2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H37N3O3/c29-23-10-9-21(19-28(23)14-6-13-27-15-17-31-18-16-27)24(30)26-20-25(11-4-5-12-25)22-7-2-1-3-8-22/h1-3,7-8,21H,4-6,9-20H2,(H,26,30)
• InChIKey: IZZSPNLMJVEZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-[(1-phenylcyclopentyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.808868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5115125
• LogD (pH = 7.4): 1.8062047
• Log P: 1.925644
• 摩尔折射率: 122.1565 cm^3
• 极化性: 47.766014 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8