2-methyl-3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 455385
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H28N2O3/c1-14-17(4-3-5-18(14)22)19(23)21-8-6-16(7-9-21)15(2)20-10-12-24-13-11-20/h3-5,15-16,22H,6-13H2,1-2H3
• InChIKey: WPBBANOLOVVLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-3-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 9.308583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4249548
• LogD (pH = 7.4): 1.3429883
• Log P: 1.9278831
• 摩尔折射率: 95.7143 cm^3
• 极化性: 36.54999 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: 1.11
• LOG S: -1.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3