2-methyl-4-{3-[4-(morpholin-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 777609
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-21(2,25)9-6-17-4-3-5-18(16-17)20(24)23-10-7-19(8-11-23)22-12-14-26-15-13-22/h3-5,16,19,25H,6-15H2,1-2H3
• InChIKey: IRXMHRDDLLABPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15352787
• LogD (pH = 7.4): 1.4409503
• Log P: 1.7425758
• 摩尔折射率: 104.6843 cm^3
• 极化性: 40.243538 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.46
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5