3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 850058
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H23N5/c1-13-18-7-10-21(13)11-14-4-8-20(9-5-14)12-15-3-2-6-19-16(15)17/h2-3,6-7,10,14H,4-5,8-9,11-12H2,1H3,(H2,17,19)
• InChIKey: BUFZUEAUERWIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7578018
• LogD (pH = 7.4): -0.2845864
• Log P: 0.9612557
• 摩尔折射率: 86.0889 cm^3
• 极化性: 32.348106 Å^3
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.76
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 4