N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 631675
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(CC(CN(C(=O)Cc2cnccc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1cccnc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-21(19(23)12-16-6-5-10-20-13-16)14-17-9-11-22(15-17)18-7-3-2-4-8-18/h2-8,10,13,17H,9,11-12,14-15H2,1H3
• InChIKey: JSKSALWZGWKMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7766942
• LogD (pH = 7.4): 2.0058222
• Log P: 2.0092463
• 摩尔折射率: 92.8921 cm^3
• 极化性: 35.380962 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.28
• LOG S: -1.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5