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

• ChemBase编号: 369722
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC2CCOCC2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCC1CCOCC1
• InChI: InChI=1S/C22H30N2O4/c25-21(23-15-16-9-13-27-14-10-16)17-3-5-19(6-4-17)28-20-7-11-24(12-8-20)22(26)18-1-2-18/h3-6,16,18,20H,1-2,7-15H2,(H,23,25)
• InChIKey: ZWCMUWJDFXPSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -4.35
• 极化表面积: 67.87 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.060479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3451738
• LogD (pH = 7.4): 1.3451744
• Log P: 1.3451744
• 摩尔折射率: 106.9113 cm^3
• 极化性: 41.191128 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6