1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 786268
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: n1c(c[nH]c1CCCC)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN4/c1-2-3-6-19-21-12-18(23-19)14-24-11-4-5-17(13-24)22-16-9-7-15(20)8-10-16/h7-10,12,17,22H,2-6,11,13-14H2,1H3,(H,21,23)
• InChIKey: IBQYWMHVVKLVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.286635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5305666
• LogD (pH = 7.4): 3.0894148
• Log P: 3.4731479
• 摩尔折射率: 97.0133 cm^3
• 极化性: 36.65906 Å^3
• 极化表面积: 43.95 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: 2
• 质子供体: 2
• Log P: 4.31
• LOG S: -4.55
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5