4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 370060
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cnccc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cccnc1)C1CC1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-15-16-2-1-11-23-14-16)17-5-7-19(8-6-17)28-20-9-12-25(13-10-20)22(27)18-3-4-18/h1-2,5-8,11,14,18,20H,3-4,9-10,12-13,15H2,(H,24,26)
• InChIKey: KWOPPMNHLALXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.965419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3576596
• LogD (pH = 7.4): 1.4291747
• Log P: 1.4301883
• 摩尔折射率: 106.0735 cm^3
• 极化性: 40.699493 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.18
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6