1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 636883
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H31FN4O2/c1-2-3-8-25-28-17-21(29-25)18-31-15-13-19(14-16-31)26(32)30-20-9-11-22(12-10-20)33-24-7-5-4-6-23(24)27/h4-7,9-12,17,19H,2-3,8,13-16,18H2,1H3,(H,28,29)(H,30,32)
• InChIKey: FQSVBVXENZRAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.256081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8182275
• LogD (pH = 7.4): 4.3634896
• Log P: 4.740784
• 摩尔折射率: 128.4193 cm^3
• 极化性: 48.88573 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.73
• LOG S: -6.14
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7