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

• ChemBase编号: 609700
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CN2CCCC2)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(C1)CN1CCCC1)cccc2)N1CCOCC1
• InChI: InChI=1S/C23H33N5O2/c29-23(27-12-14-30-15-13-27)22-20(28-11-2-1-7-21(28)24-22)18-26-10-5-6-19(17-26)16-25-8-3-4-9-25/h1-2,7,11,19H,3-6,8-10,12-18H2
• InChIKey: DRYFQPDBZQQCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(3-{[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 2-(4-morpholinylcarbonyl)-3-{[3-(1-pyrrolidinylmethyl)-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): -3.6051745
• LogD (pH = 7.4): -1.9223955
• Log P: 1.0210507
• 摩尔折射率: 119.6422 cm^3
• 极化性: 45.307922 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: 1.32
• LOG S: -1.18
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5