2-(2-methoxyphenoxy)-N-{[1-(morpholine-4-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 532516
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C(=O)(N1CC(CNC(=O)COc2c(OC)cccc2)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O5/c1-26-17-6-2-3-7-18(17)28-15-19(24)21-13-16-5-4-8-23(14-16)20(25)22-9-11-27-12-10-22/h2-3,6-7,16H,4-5,8-15H2,1H3,(H,21,24)
• InChIKey: SXXKIAPEVHXRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(morpholine-4-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(morpholine-4-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[1-(morpholin-4-ylcarbonyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.030018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20378377
• LogD (pH = 7.4): 0.20378412
• Log P: 0.20378414
• 摩尔折射率: 103.774 cm^3
• 极化性: 40.308247 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.91
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6