4-(1-{imidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine

• ChemBase编号: 322032
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)13-23-10-6-17(7-11-23)18-8-12-25(14-18)21(26)19-15-24-9-4-3-5-20(24)22-19/h3-5,9,15-18H,6-8,10-14H2,1-2H3
• InChIKey: CTJJPHGFIOMNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{imidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-(1-{imidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• 别名: 2-{[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0365009
• LogD (pH = 7.4): -0.17095812
• Log P: 2.4331572
• 摩尔折射率: 105.8675 cm^3
• 极化性: 40.136726 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3