2-methyl-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 583881
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H28N2O3/c1-15-5-6-16(14-18(15)22)19(23)21-8-3-2-4-17(21)7-9-20-10-12-24-13-11-20/h5-6,14,17,22H,2-4,7-13H2,1H3
• InChIKey: NGSYXNJEICPUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-5-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 9.200518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6509339
• LogD (pH = 7.4): 2.0699615
• Log P: 2.2513313
• 摩尔折射率: 95.7231 cm^3
• 极化性: 36.549026 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4