[(1-benzylpyrrolidin-3-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 597314
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(nc2n(c1CNCC1CN(Cc3ccccc3)CC1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1CCN(C1)Cc1ccccc1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C27H35N5O/c1-21-9-8-15-32-24(25(29-26(21)32)27(33)31-13-6-3-7-14-31)18-28-17-23-12-16-30(20-23)19-22-10-4-2-5-11-22/h2,4-5,8-11,15,23,28H,3,6-7,12-14,16-20H2,1H3
• InChIKey: QQOMIJDJEPOXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpyrrolidin-3-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1-benzylpyrrolidin-3-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(1-benzyl-3-pyrrolidinyl)-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 摩尔折射率: 134.9268 cm^3
• 极化性: 51.186565 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1916003
• LogD (pH = 7.4): 0.4042561
• Log P: 3.0943978

Provided by Chembridge

• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.48