N-cyclopropyl-2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 845424
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(CC(=O)NC2CC2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O/c19-16-7-5-14(6-8-16)3-4-15-2-1-11-21(12-15)13-18(22)20-17-9-10-17/h5-8,15,17H,1-4,9-13H2,(H,20,22)
• InChIKey: VQVWZNZVSSFXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}acetamide
• 别名: N-cyclopropyl-2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.535703
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.27567124
• LogD (pH = 7.4): 2.0496888
• Log P: 2.931433
• 摩尔折射率: 86.1298 cm^3
• 极化性: 33.27843 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: 3.59
• LOG S: -4.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6