4-{3-[(4-cyclopentylpiperazin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine

• ChemBase编号: 500969
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)C1CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)C1CCCC1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C23H33N5O2/c1-18-5-4-8-28-20(17-25-9-11-26(12-10-25)19-6-2-3-7-19)21(24-22(18)28)23(29)27-13-15-30-16-14-27/h4-5,8,19H,2-3,6-7,9-17H2,1H3
• InChIKey: MPBXZAFNQSFRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-cyclopentylpiperazin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{3-[(4-cyclopentylpiperazin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 3-[(4-cyclopentyl-1-piperazinyl)methyl]-8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.328532
• LogD (pH = 7.4): 0.3242237
• Log P: 1.8015325
• 摩尔折射率: 119.4354 cm^3
• 极化性: 45.230892 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.39
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4