N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 629309
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(CC(CNC(=O)C)CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C15H23N3O/c1-3-13-4-5-15(17-8-13)11-18-7-6-14(10-18)9-16-12(2)19/h4-5,8,14H,3,6-7,9-11H2,1-2H3,(H,16,19)
• InChIKey: JNIKSZJXEVYCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.6202965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3108711
• LogD (pH = 7.4): 0.37898752
• Log P: 0.8240453
• 摩尔折射率: 76.5076 cm^3
• 极化性: 29.770807 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5