1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide

• ChemBase编号: 816718
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(NC(=O)C2CN(C(=O)CC2)CCN2CCOCC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c25-19-7-6-17(16-24(19)11-10-23-12-14-27-15-13-23)20(26)22-21(8-9-21)18-4-2-1-3-5-18/h1-5,17H,6-16H2,(H,22,26)
• InChIKey: ASDOCXTVJXXUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-6-oxo-N-(1-phenylcyclopropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.939959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08188383
• LogD (pH = 7.4): 0.7633233
• Log P: 0.7979713
• 摩尔折射率: 103.3674 cm^3
• 极化性: 40.4024 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6