4-[(dipropylamino)methyl]-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 413088
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(c1ccc(CN(CCC)CCC)cc1)NCCN1CCOCC1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCCN1CCOCC1)CCC
• InChI: InChI=1S/C20H33N3O2/c1-3-10-23(11-4-2)17-18-5-7-19(8-6-18)20(24)21-9-12-22-13-15-25-16-14-22/h5-8H,3-4,9-17H2,1-2H3,(H,21,24)
• InChIKey: BJWGOMKZVLFEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-[(dipropylamino)methyl]-N-(2-morpholin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.918814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5226495
• LogD (pH = 7.4): 0.2468798
• Log P: 2.5477638
• 摩尔折射率: 104.2146 cm^3
• 极化性: 40.115723 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.47
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10