N-methyl-4-{[(4-methylphenyl)methyl]amino}-N-(1-methylpyrrolidin-3-yl)benzamide

• ChemBase编号: 786132
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N(C1CN(CC1)C)C)c1ccc(NCc2ccc(cc2)C)cc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1ccc(cc1)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16-4-6-17(7-5-16)14-22-19-10-8-18(9-11-19)21(25)24(3)20-12-13-23(2)15-20/h4-11,20,22H,12-15H2,1-3H3
• InChIKey: VJFOWVFDMUGMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(4-methylphenyl)methyl]amino}-N-(1-methylpyrrolidin-3-yl)benzamide
• IUPAC传统名: N-methyl-4-{[(4-methylphenyl)methyl]amino}-N-(1-methylpyrrolidin-3-yl)benzamide
• 别名: N-methyl-4-[(4-methylbenzyl)amino]-N-(1-methylpyrrolidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 19.650797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26349014
• LogD (pH = 7.4): 2.037545
• Log P: 2.9487572
• 摩尔折射率: 105.3631 cm^3
• 极化性: 39.361862 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.44
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5