({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine

• ChemBase编号: 682390
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H33FN4O/c1-27(18-23(11-4-2-5-12-23)28-13-6-3-7-14-28)17-22-25-21(26-29-22)16-19-9-8-10-20(24)15-19/h8-10,15H,2-7,11-14,16-18H2,1H3
• InChIKey: ACMYXXOPSGXGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• IUPAC传统名: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• 别名: 1-[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.044714
• LogD (pH = 7.4): 2.043817
• Log P: 4.654929
• 摩尔折射率: 115.1714 cm^3
• 极化性: 43.81774 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -3.5
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7