{[1-(piperidin-1-yl)cyclopentyl]methyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 484083
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(nc2n(c1CNCC1(N3CCCCC3)CCCC1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1(CCCC1)N1CCCCC1)cccc2)N1CCCC1
• InChI: InChI=1S/C24H35N5O/c30-23(27-13-8-9-14-27)22-20(29-17-7-2-10-21(29)26-22)18-25-19-24(11-3-4-12-24)28-15-5-1-6-16-28/h2,7,10,17,25H,1,3-6,8-9,11-16,18-19H2
• InChIKey: NZRVQBOMFNWVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(piperidin-1-yl)cyclopentyl]methyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {[1-(piperidin-1-yl)cyclopentyl]methyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-[1-(1-piperidinyl)cyclopentyl]-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1208016
• LogD (pH = 7.4): 0.285776
• Log P: 2.475021
• 摩尔折射率: 121.5666 cm^3
• 极化性: 46.457226 Å^3
• 极化表面积: 52.88 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: 1
• Log P: 2.97
• LOG S: -3.92
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6