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

• ChemBase编号: 761740
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H29N3O2/c1-16(23)20-18-7-5-17(6-8-18)14-22-9-3-2-4-19(22)15-21-10-12-24-13-11-21/h5-8,19H,2-4,9-15H2,1H3,(H,20,23)
• InChIKey: JQJKKHLEBLUSEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4281937
• LogD (pH = 7.4): 0.13545708
• Log P: 1.8626302
• 摩尔折射率: 98.3695 cm^3
• 极化性: 37.749763 Å^3
• 极化表面积: 44.81 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: 2.28
• LOG S: -3.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5