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

• ChemBase编号: 321104
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H34N4/c1-3-4-12-22-23-16-20(24-22)17-26-14-8-11-21(18-26)25(2)15-13-19-9-6-5-7-10-19/h5-7,9-10,16,21H,3-4,8,11-15,17-18H2,1-2H3,(H,23,24)
• InChIKey: CXDMHSQWIWGAJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36263922
• LogD (pH = 7.4): 1.7995532
• Log P: 4.0877256
• 摩尔折射率: 109.9008 cm^3
• 极化性: 42.89038 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -3.72
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7