4-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine

• ChemBase编号: 474312
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(C(N2CCCC2)C)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H35N5O2/c1-19(27-9-4-5-10-27)20-7-12-26(13-8-20)18-21-23(24(30)28-14-16-31-17-15-28)25-22-6-2-3-11-29(21)22/h2-3,6,11,19-20H,4-5,7-10,12-18H2,1H3
• InChIKey: LKIPHKGVNFCSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• IUPAC传统名: 4-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• 别名: 2-(4-morpholinylcarbonyl)-3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)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): -4.219203
• LogD (pH = 7.4): -2.16326
• Log P: 1.3960689
• 摩尔折射率: 124.1598 cm^3
• 极化性: 47.14859 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -0.93
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5