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

• ChemBase编号: 792176
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c20-19(23)15-25-18-6-4-16(5-7-18)13-22-8-2-1-3-17(22)14-21-9-11-24-12-10-21/h4-7,17H,1-3,8-15H2,(H2,20,23)
• InChIKey: BFJOOADXDIXPII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.339118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0978973
• LogD (pH = 7.4): -0.47349107
• Log P: 1.1382893
• 摩尔折射率: 97.8765 cm^3
• 极化性: 38.437317 Å^3
• 极化表面积: 68.03 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: 0.7
• LOG S: -2.33
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7