N-(2,3-dimethylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 512825
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1cccc(c1C)C
• InChI: InChI=1S/C20H31N3O2/c1-16-6-5-8-19(17(16)2)21-20(24)23-10-4-3-7-18(23)9-11-22-12-14-25-15-13-22/h5-6,8,18H,3-4,7,9-15H2,1-2H3,(H,21,24)
• InChIKey: BANXFQRIJYQAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5305547
• LogD (pH = 7.4): 2.9502978
• Log P: 3.1218426
• 摩尔折射率: 103.2447 cm^3
• 极化性: 39.04853 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4