1-cyclohexyl-4-{3-[(3-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 600737
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CCC1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CC1CCCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H37N5O/c1-20-8-7-12-27(18-20)19-22-24(26-23-11-5-6-13-30(22)23)25(31)29-16-14-28(15-17-29)21-9-3-2-4-10-21/h5-6,11,13,20-21H,2-4,7-10,12,14-19H2,1H3
• InChIKey: VWDDKSRBBGCSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{3-[(3-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{3-[(3-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-[(3-methyl-1-piperidinyl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7963846
• LogD (pH = 7.4): 1.7206377
• Log P: 3.1665192
• 摩尔折射率: 126.5343 cm^3
• 极化性: 48.30013 Å^3
• 极化表面积: 44.09 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.09
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4