N-[1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-3-yl]acetamide

• ChemBase编号: 564019
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(Cc2cc(OCCN3CCOCC3)ccc2)CC(NC(=O)C)CCC1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-17(24)21-19-5-3-7-23(16-19)15-18-4-2-6-20(14-18)26-13-10-22-8-11-25-12-9-22/h2,4,6,14,19H,3,5,7-13,15-16H2,1H3,(H,21,24)
• InChIKey: WMUMQLAMUVDSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-3-yl]acetamide
• IUPAC传统名: N-[1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-3-yl]acetamide
• 别名: N-{1-[3-(2-morpholin-4-ylethoxy)benzyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.604713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4430668
• LogD (pH = 7.4): 0.40382934
• Log P: 1.0445427
• 摩尔折射率: 102.7623 cm^3
• 极化性: 40.27862 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.44
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7