N-methyl-3-[2-methyl-6-(pyrrolidin-2-yl)pyridin-4-yl]propanamide

• ChemBase编号: 62136
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: n1c(cc(cc1C)CCC(=O)NC)C1NCCC1
• Canonical SMILES: CNC(=O)CCc1cc(C)nc(c1)C1CCCN1
• InChI: InChI=1S/C14H21N3O/c1-10-8-11(5-6-14(18)15-2)9-13(17-10)12-4-3-7-16-12/h8-9,12,16H,3-7H2,1-2H3,(H,15,18)
• InChIKey: RTXSMCSBONRABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-methyl-6-(pyrrolidin-2-yl)pyridin-4-yl]propanamide
• IUPAC传统名: N-methyl-3-[2-methyl-6-(pyrrolidin-2-yl)pyridin-4-yl]propanamide
• 别名: N-Methyl-3-(2-methyl-6-pyrrolidin-2-yl-pyridin-4-yl)-propionamide

登记号

• MDL号: MFCD21605794
• PubChem SID: 162027875
• PubChem CID: 66509257

理论计算性质

• Acid pKa: 15.867673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.520489
• LogD (pH = 7.4): -1.3779486
• Log P: 0.64356846
• 摩尔折射率: 71.1322 cm^3
• 极化性: 27.926079 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false