3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 428402
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1OCCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C21H29FN2O4/c1-27-19-6-5-16(13-18(19)22)21(26)24-10-8-15(9-11-24)4-7-20(25)23-14-17-3-2-12-28-17/h5-6,13,15,17H,2-4,7-12,14H2,1H3,(H,23,25)
• InChIKey: ZQLZCBJBWIKOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.4276085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7978718
• LogD (pH = 7.4): 1.7978722
• Log P: 1.7978722
• 摩尔折射率: 104.141 cm^3
• 极化性: 39.787395 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.8
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7