N-[(2-ethoxypyridin-3-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 563948
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(nccc1)OCC)CNC(=O)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-26-21-19(9-6-12-22-21)15-23-20(25)16-24-13-10-18(11-14-24)17-7-4-3-5-8-17/h3-9,12,18H,2,10-11,13-16H2,1H3,(H,23,25)
• InChIKey: MFUSMTXMMLXSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.198996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7219681
• LogD (pH = 7.4): 2.3346088
• Log P: 2.6564703
• 摩尔折射率: 103.5582 cm^3
• 极化性: 40.04809 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: 2.95
• LOG S: -4.3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7