N-[(2-ethoxypyridin-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 702349
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(nccc1)OCC)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C17H27N3O2/c1-3-22-17-14(7-6-11-18-17)13-19-16(21)10-9-15-8-4-5-12-20(15)2/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,19,21)
• InChIKey: AJYVEMJGVHALDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.491579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.567225
• LogD (pH = 7.4): -0.28946018
• Log P: 1.8210883
• 摩尔折射率: 88.0392 cm^3
• 极化性: 34.209747 Å^3
• 极化表面积: 54.46 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: 1.74
• LOG S: -2.91
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7