N-cyclopropyl-3-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}propanamide

• ChemBase编号: 746325
• 分子式: C23H34FN3O
• 平均质量: 387.5339632
• 单一同位素质量: 387.26859094
• SMILES: N1(C2CCN(c3c(cc(cc3)F)C)CC2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C23H34FN3O/c1-17-15-19(24)5-8-22(17)26-13-10-21(11-14-26)27-12-2-3-18(16-27)4-9-23(28)25-20-6-7-20/h5,8,15,18,20-21H,2-4,6-7,9-14,16H2,1H3,(H,25,28)
• InChIKey: BQOPSGFXNRIFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-[1'-(4-fluoro-2-methylphenyl)-1,4'-bipiperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.064325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0033331623
• LogD (pH = 7.4): 1.1454966
• Log P: 3.4307516
• 摩尔折射率: 112.6064 cm^3
• 极化性: 42.89733 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6