N-(1H-imidazol-4-ylmethyl)-N-(pyridin-3-ylmethyl)cycloheptanamine

• ChemBase编号: 593019
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(CN(Cc2cnccc2)C2CCCCCC2)c[nH]c1
• Canonical SMILES: C1CCCC(CC1)N(Cc1c[nH]cn1)Cc1cccnc1
• InChI: InChI=1S/C17H24N4/c1-2-4-8-17(7-3-1)21(13-16-11-19-14-20-16)12-15-6-5-9-18-10-15/h5-6,9-11,14,17H,1-4,7-8,12-13H2,(H,19,20)
• InChIKey: SWALPQOLLDSOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-4-ylmethyl)-N-(pyridin-3-ylmethyl)cycloheptanamine
• IUPAC传统名: N-(1H-imidazol-4-ylmethyl)-N-(pyridin-3-ylmethyl)cycloheptanamine
• 别名: N-(1H-imidazol-4-ylmethyl)-N-(pyridin-3-ylmethyl)cycloheptanamine

理论计算性质

JChem

• Acid pKa: 12.908349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3433023
• LogD (pH = 7.4): 1.9557219
• Log P: 2.6282845
• 摩尔折射率: 85.1042 cm^3
• 极化性: 33.217335 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.67
• LOG S: -1.24
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5