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

• ChemBase编号: 684070
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1ccncc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H29N3O4/c1-30-20-4-5-22(31-19-9-14-27(15-10-19)24(29)18-2-3-18)21(16-20)23(28)26-13-8-17-6-11-25-12-7-17/h4-7,11-12,16,18-19H,2-3,8-10,13-15H2,1H3,(H,26,28)
• InChIKey: PTPCWHIJTZKOBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.444883
• LogD (pH = 7.4): 1.5594418
• Log P: 1.5611782
• 摩尔折射率: 117.2917 cm^3
• 极化性: 45.070694 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: 0.63
• LOG S: -4.89
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7