N-methyl-N-(3-phenoxypropyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 581809
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(CCCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCCC1)CCCOc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-23(13-8-16-26-19-10-3-2-4-11-19)21(25)20(24-14-5-6-15-24)18-9-7-12-22-17-18/h2-4,7,9-12,17,20H,5-6,8,13-16H2,1H3
• InChIKey: QILWXIASCRFTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-phenoxypropyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-(3-phenoxypropyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-(3-phenoxypropyl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16174677
• LogD (pH = 7.4): 1.792339
• Log P: 2.137126
• 摩尔折射率: 102.8479 cm^3
• 极化性: 40.121716 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8