N-cyclopropyl-3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 365832
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O2/c22-18-7-4-16(5-8-18)2-1-3-21(26)24-14-12-17(13-15-24)6-11-20(25)23-19-9-10-19/h4-5,7-8,17,19H,1-3,6,9-15H2,(H,23,25)
• InChIKey: WWPVEECVWWYCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-(4-fluorophenyl)butanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.72865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8718214
• LogD (pH = 7.4): 2.8718216
• Log P: 2.8718216
• 摩尔折射率: 99.8877 cm^3
• 极化性: 38.57306 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.97
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8