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

• ChemBase编号: 853833
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(Oc2ccc(F)cc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O/c1-2-3-4-19-21-13-16(22-19)14-23-11-9-18(10-12-23)24-17-7-5-15(20)6-8-17/h5-8,13,18H,2-4,9-12,14H2,1H3,(H,21,22)
• InChIKey: ZNCPMSBUZBYAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7361964
• LogD (pH = 7.4): 3.1476393
• Log P: 3.3852954
• 摩尔折射率: 93.5035 cm^3
• 极化性: 36.196808 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.23
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7