1-cyclohexyl-4-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)piperazine

• ChemBase编号: 577979
• 分子式: C26H38N6O
• 平均质量: 450.61952
• 单一同位素质量: 450.31070987
• SMILES: c1(c(n2c(n1)cccc2)CN1CC2N(CC1)CCC2)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN3C(C1)CCC3)cccc2)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C26H38N6O/c33-26(31-17-15-30(16-18-31)21-7-2-1-3-8-21)25-23(32-12-5-4-10-24(32)27-25)20-28-13-14-29-11-6-9-22(29)19-28/h4-5,10,12,21-22H,1-3,6-9,11,13-20H2
• InChIKey: DGPZMAYQROQNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)piperazine
• IUPAC传统名: 1-cyclohexyl-4-(3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)piperazine
• 别名: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)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): -3.5005832
• LogD (pH = 7.4): -0.4088538
• Log P: 2.2638643
• 摩尔折射率: 133.182 cm^3
• 极化性: 50.938484 Å^3
• 极化表面积: 47.33 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: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.53
• 极化表面积: 47.33 Å^2
• 可自由旋转的化学键: 4