1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 380293
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H26FN3O3/c1-2-3-7-18-22-13-16(23-18)14-24-10-8-20(9-11-24,19(25)26)27-17-6-4-5-15(21)12-17/h4-6,12-13H,2-3,7-11,14H2,1H3,(H,22,23)(H,25,26)
• InChIKey: NQNLQWUAWPZNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0141082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7404321
• LogD (pH = 7.4): 0.49364546
• Log P: 0.75360805
• 摩尔折射率: 99.6279 cm^3
• 极化性: 38.59333 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -6.15
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8