1-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 448013
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: n1c(c[nH]c1)CNC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: C1CCC(CC1)CN1CCCC(C1)NCc1c[nH]cn1
• InChI: InChI=1S/C16H28N4/c1-2-5-14(6-3-1)11-20-8-4-7-15(12-20)18-10-16-9-17-13-19-16/h9,13-15,18H,1-8,10-12H2,(H,17,19)
• InChIKey: PHWOIBWHLNICRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)piperidin-3-amine
• 别名: 1-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 12.911654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7902899
• LogD (pH = 7.4): -0.021002948
• Log P: 2.0930889
• 摩尔折射率: 82.7139 cm^3
• 极化性: 32.687195 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -1.72
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5