1-cyclohexyl-4-[3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine

• ChemBase编号: 588978
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c(n2c(n1)cccc2)CN1CCCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC1)cccc2)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H33N5O/c29-23(27-16-14-26(15-17-27)19-8-2-1-3-9-19)22-20(18-25-11-6-7-12-25)28-13-5-4-10-21(28)24-22/h4-5,10,13,19H,1-3,6-9,11-12,14-18H2
• InChIKey: JNILZEKSKJKOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine
• IUPAC传统名: 1-cyclohexyl-4-[3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine
• 别名: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-(1-pyrrolidinylmethyl)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): -2.435613
• LogD (pH = 7.4): 1.0652934
• Log P: 2.3569777
• 摩尔折射率: 117.4617 cm^3
• 极化性: 44.61455 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: 3.03
• LOG S: -2.44
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4