N-(2-acetylphenyl)-3-{[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}propanamide

• ChemBase编号: 628733
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(NC(=O)CCN(CC2(CN(CC2)C)C)C)cccc1)C(=O)C
• Canonical SMILES: CN(CC1(C)CCN(C1)C)CCC(=O)Nc1ccccc1C(=O)C
• InChI: InChI=1S/C19H29N3O2/c1-15(23)16-7-5-6-8-17(16)20-18(24)9-11-21(3)13-19(2)10-12-22(4)14-19/h5-8H,9-14H2,1-4H3,(H,20,24)
• InChIKey: YCKXZRKHYSCBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetylphenyl)-3-{[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}propanamide
• IUPAC传统名: N-(2-acetylphenyl)-3-{[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}propanamide
• 别名: N-(2-acetylphenyl)-3-[[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 12.782477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.979865
• LogD (pH = 7.4): -0.32336843
• Log P: 2.1238616
• 摩尔折射率: 99.3644 cm^3
• 极化性: 37.843884 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7