2-(4-pentamethylbenzoylpiperidine-1-carbonyl)morpholine

• ChemBase编号: 564462
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(c(c(c(c(c1C)C)C)C)C)C(=O)C1CCN(C(=O)C2OCCNC2)CC1
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)C1CCN(CC1)C(=O)C1OCCNC1
• InChI: InChI=1S/C22H32N2O3/c1-13-14(2)16(4)20(17(5)15(13)3)21(25)18-6-9-24(10-7-18)22(26)19-12-23-8-11-27-19/h18-19,23H,6-12H2,1-5H3
• InChIKey: CWPMELRIYYFQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-pentamethylbenzoylpiperidine-1-carbonyl)morpholine
• IUPAC传统名: 2-(4-pentamethylbenzoylpiperidine-1-carbonyl)morpholine
• 别名: [1-(morpholin-2-ylcarbonyl)piperidin-4-yl](pentamethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.674576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2114257
• LogD (pH = 7.4): 2.882006
• Log P: 3.3134267
• 摩尔折射率: 108.6184 cm^3
• 极化性: 41.42881 Å^3
• 极化表面积: 58.64 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: 2.83
• LOG S: -4.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3