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

• ChemBase编号: 563453
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCC(C(N2CCOCC2)C)CC1)c1cc(c(cc1)O)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C19H28N2O3/c1-14-13-17(3-4-18(14)22)19(23)21-7-5-16(6-8-21)15(2)20-9-11-24-12-10-20/h3-4,13,15-16,22H,5-12H2,1-2H3
• InChIKey: GWFGJYPVPZSLQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.911366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4231355
• LogD (pH = 7.4): 1.3351123
• Log P: 1.7289139
• 摩尔折射率: 95.7143 cm^3
• 极化性: 36.548546 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3