2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide

• ChemBase编号: 849858
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCc1ncccc1C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1ncccc1C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H31N3O4/c1-17-4-3-12-26-22(17)9-13-27-24(29)21-16-20(31-2)7-8-23(21)32-19-10-14-28(15-11-19)25(30)18-5-6-18/h3-4,7-8,12,16,18-19H,5-6,9-11,13-15H2,1-2H3,(H,27,29)
• InChIKey: LWMPRDJMJZFYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[2-(3-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.723265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9732472
• LogD (pH = 7.4): 2.1024745
• Log P: 2.104423
• 摩尔折射率: 121.7551 cm^3
• 极化性: 46.83402 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.52
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7