2-tert-butyl-6-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 851383
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1CCOCC1)C1CCN(Cc2c(c(C(C)(C)C)ccc2)O)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-21(2,3)18-6-4-5-17(19(18)24)15-22-9-7-16(8-10-22)20(25)23-11-13-26-14-12-23/h4-6,16,24H,7-15H2,1-3H3
• InChIKey: GMMKSCOBXOKAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-tert-butyl-6-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}phenol
• 别名: 2-tert-butyl-6-{[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.763521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.624063
• LogD (pH = 7.4): 0.8744537
• Log P: 2.0084336
• 摩尔折射率: 104.3195 cm^3
• 极化性: 40.44272 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: 2.65
• LOG S: -3.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4