1-cyclopentyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 598073
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(CC(C(=O)NCC(N2CCOCC2)(C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H33N3O3/c1-19(2,21-9-11-25-12-10-21)14-20-18(24)15-7-8-17(23)22(13-15)16-5-3-4-6-16/h15-16H,3-14H2,1-2H3,(H,20,24)
• InChIKey: XCSJNPPAGATFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-methyl-2-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.841743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4567822
• LogD (pH = 7.4): 0.6624854
• Log P: 0.7360185
• 摩尔折射率: 97.1242 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5