1-cyclopentyl-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine

• ChemBase编号: 822013
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)C1CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)C1CCCC1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C24H35N5O/c1-19-8-7-13-29-21(18-26-14-16-27(17-15-26)20-9-3-4-10-20)22(25-23(19)29)24(30)28-11-5-2-6-12-28/h7-8,13,20H,2-6,9-12,14-18H2,1H3
• InChIKey: YISKHIZVCXPDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• IUPAC传统名: 1-cyclopentyl-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• 别名: 3-[(4-cyclopentyl-1-piperazinyl)methyl]-8-methyl-2-(1-piperidinylcarbonyl)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): -0.259807
• LogD (pH = 7.4): 1.3928591
• Log P: 2.870399
• 摩尔折射率: 122.5029 cm^3
• 极化性: 46.379196 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: 3.28
• LOG S: -2.8
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4