N-(2,4-dimethylphenyl)-2-{[1-(morpholin-4-ylmethyl)cyclopentyl]amino}acetamide

• ChemBase编号: 792830
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CNC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-16-5-6-18(17(2)13-16)22-19(24)14-21-20(7-3-4-8-20)15-23-9-11-25-12-10-23/h5-6,13,21H,3-4,7-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: ZDBOMLPYLNMBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-{[1-(morpholin-4-ylmethyl)cyclopentyl]amino}acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-{[1-(morpholin-4-ylmethyl)cyclopentyl]amino}acetamide
• 别名: N-(2,4-dimethylphenyl)-2-{[1-(morpholin-4-ylmethyl)cyclopentyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.958563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.040748153
• LogD (pH = 7.4): 1.6125951
• Log P: 2.8248641
• 摩尔折射率: 102.5341 cm^3
• 极化性: 39.44196 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6