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

• ChemBase编号: 525331
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CN2CCOCC2)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(C1)CN1CCOCC1)cccc2)N1CCOCC1
• InChI: InChI=1S/C23H33N5O3/c29-23(27-10-14-31-15-11-27)22-20(28-7-2-1-5-21(28)24-22)18-26-6-3-4-19(17-26)16-25-8-12-30-13-9-25/h1-2,5,7,19H,3-4,6,8-18H2
• InChIKey: WEEBPTLLJALJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(3-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 2-(4-morpholinylcarbonyl)-3-{[3-(4-morpholinylmethyl)-1-piperidinyl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.363996
• LogD (pH = 7.4): -0.79458696
• Log P: 0.39675277
• 摩尔折射率: 121.1757 cm^3
• 极化性: 46.010952 Å^3
• 极化表面积: 62.55 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: 7
• 质子供体: 0
• Log P: 0.67
• LOG S: -0.04
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5