N-cyclopropyl-3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 392477
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(Cc2c(F)cccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H25FN2O/c19-17-6-2-1-5-15(17)13-21-11-3-4-14(12-21)7-10-18(22)20-16-8-9-16/h1-2,5-6,14,16H,3-4,7-13H2,(H,20,22)
• InChIKey: ULWULBAYRVFOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-[1-(2-fluorobenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.057374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0601393
• LogD (pH = 7.4): 1.8340293
• Log P: 2.723877
• 摩尔折射率: 86.2282 cm^3
• 极化性: 33.351254 Å^3
• 极化表面积: 32.34 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: 2.41
• LOG S: -3.29
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6