benzyl({[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})methylamine

• ChemBase编号: 571828
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1ccccc1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C27H35N5O/c1-29(20-22-10-4-2-5-11-22)21-24-26(28-25-14-8-9-15-32(24)25)27(33)31-18-16-30(17-19-31)23-12-6-3-7-13-23/h2,4-5,8-11,14-15,23H,3,6-7,12-13,16-21H2,1H3
• InChIKey: YVQXYZKVSDLTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})methylamine
• IUPAC传统名: benzyl({[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})methylamine
• 别名: N-benzyl-1-{2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.787758
• LogD (pH = 7.4): 2.628458
• Log P: 3.6756532
• 摩尔折射率: 134.5333 cm^3
• 极化性: 51.26534 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.17
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6