N-[(2-ethoxypyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 523287
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(NCc1c(nccc1)OCC)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H25N3O2/c1-2-25-20-18(9-5-11-22-20)14-23-19(24)16-7-3-6-15(12-16)17-8-4-10-21-13-17/h3,5-7,9,11-12,17,21H,2,4,8,10,13-14H2,1H3,(H,23,24)
• InChIKey: FMWBPZDVRIARJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.057190884
• Log P: 2.5309758
• 摩尔折射率: 99.3581 cm^3
• 极化性: 37.982384 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.85319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6857731

Provided by Chembridge

• Log P: 2.91
• LOG S: -4.16
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2