2-[2-(morpholin-4-yl)ethyl]-N-(naphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 677042
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C22H29N3O2/c26-22(23-21-10-5-7-18-6-1-2-9-20(18)21)25-12-4-3-8-19(25)11-13-24-14-16-27-17-15-24/h1-2,5-7,9-10,19H,3-4,8,11-17H2,(H,23,26)
• InChIKey: JGDVLDOJVIGVRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.714256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4931886
• LogD (pH = 7.4): 2.91293
• Log P: 3.0844765
• 摩尔折射率: 109.6125 cm^3
• 极化性: 43.04779 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: 2.84
• LOG S: -4.3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4