4-(diethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 630682
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C(=O)(NCC1CN(CC1)C)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)NCC1CCN(C1)C)CC
• InChI: InChI=1S/C17H27N3O/c1-4-20(5-2)16-8-6-15(7-9-16)17(21)18-12-14-10-11-19(3)13-14/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,21)
• InChIKey: RGCVUGLDHFASMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(diethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-(diethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• 别名: 4-(diethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.70455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3062345
• LogD (pH = 7.4): 0.27989626
• Log P: 1.9536169
• 摩尔折射率: 89.5282 cm^3
• 极化性: 33.51542 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6