4-[(dimethylamino)methyl]-N-[1-(methoxymethyl)cyclopentyl]benzamide

• ChemBase编号: 690632
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(NC1(COC)CCCC1)c1ccc(CN(C)C)cc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C17H26N2O2/c1-19(2)12-14-6-8-15(9-7-14)16(20)18-17(13-21-3)10-4-5-11-17/h6-9H,4-5,10-13H2,1-3H3,(H,18,20)
• InChIKey: FQFOCMWJEXGFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N-[1-(methoxymethyl)cyclopentyl]benzamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N-[1-(methoxymethyl)cyclopentyl]benzamide
• 别名: 4-[(dimethylamino)methyl]-N-[1-(methoxymethyl)cyclopentyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.093563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74813914
• LogD (pH = 7.4): 0.9783933
• Log P: 2.220454
• 摩尔折射率: 85.9221 cm^3
• 极化性: 33.06025 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6