N-[(2-aminopyridin-3-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 753017
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCc1c(nccc1)N
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1cccnc1N
• InChI: InChI=1S/C20H26N4O3/c1-24-10-7-16(8-11-24)27-17-6-5-14(12-18(17)26-2)20(25)23-13-15-4-3-9-22-19(15)21/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H2,21,22)(H,23,25)
• InChIKey: LAAOCAFWKCRNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[(2-aminopyridin-3-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.632441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7589042
• LogD (pH = 7.4): -0.09609732
• Log P: 1.031358
• 摩尔折射率: 105.8802 cm^3
• 极化性: 39.881493 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.12
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6