4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 318447
• 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)NCC2OCCCC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1CCCCO1)C1CC1
• InChI: InChI=1S/C22H30N2O4/c25-21(23-15-20-3-1-2-14-27-20)16-6-8-18(9-7-16)28-19-10-12-24(13-11-19)22(26)17-4-5-17/h6-9,17,19-20H,1-5,10-15H2,(H,23,25)
• InChIKey: NGIADQASJLGYTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.028496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7865448
• LogD (pH = 7.4): 1.7865453
• Log P: 1.7865453
• 摩尔折射率: 106.4735 cm^3
• 极化性: 41.191113 Å^3
• 极化表面积: 67.87 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: 1.75
• LOG S: -3.51
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6