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

• ChemBase编号: 794567
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(N2CCOCC2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C17H24N2O3/c1-13-11-14(4-5-16(13)20)17(21)19-6-2-3-15(12-19)18-7-9-22-10-8-18/h4-5,11,15,20H,2-3,6-10,12H2,1H3
• InChIKey: MQTGYTVRPPNNCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.831108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52323973
• LogD (pH = 7.4): 1.6522633
• Log P: 1.7468029
• 摩尔折射率: 86.2567 cm^3
• 极化性: 32.87014 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2