1-[(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 473633
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(CN2C(=O)CCC2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C23H31N5O2/c29-21-7-5-12-27(21)16-18-8-14-25(15-9-18)17-19-22(23(30)26-10-3-4-11-26)24-20-6-1-2-13-28(19)20/h1-2,6,13,18H,3-5,7-12,14-17H2
• InChIKey: LWQNKKXPEZNKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 极化性: 44.3032 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5543635
• LogD (pH = 7.4): 0.15837166
• Log P: 0.6518917
• 摩尔折射率: 117.833 cm^3

Provided by Chembridge

• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.86