N-(1-cycloheptylpiperidin-3-yl)-4-(4-fluorophenyl)-4-oxobutanamide

• ChemBase编号: 382565
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(CC(NC(=O)CCC(=O)c2ccc(cc2)F)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H31FN2O2/c23-18-11-9-17(10-12-18)21(26)13-14-22(27)24-19-6-5-15-25(16-19)20-7-3-1-2-4-8-20/h9-12,19-20H,1-8,13-16H2,(H,24,27)
• InChIKey: QTMUHGPUKFYJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-4-(4-fluorophenyl)-4-oxobutanamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-4-(4-fluorophenyl)-4-oxobutanamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-4-(4-fluorophenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.751542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52000546
• LogD (pH = 7.4): 2.1738374
• Log P: 3.6432397
• 摩尔折射率: 105.1349 cm^3
• 极化性: 40.77635 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.29
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6