N-(2-chloro-6-methylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 351884
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-15-5-4-7-17(20)18(15)21-19(24)23-9-3-2-6-16(23)8-10-22-11-13-25-14-12-22/h4-5,7,16H,2-3,6,8-14H2,1H3,(H,21,24)
• InChIKey: HUJHKEVZBNWYLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6211779
• LogD (pH = 7.4): 3.0409138
• Log P: 3.2124658
• 摩尔折射率: 103.0083 cm^3
• 极化性: 39.171474 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: 2.58
• LOG S: -4.07
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4