1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 850384
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4/c1-18-24-22(23-8-4-5-11-27(18)23)17-25-12-14-26(15-13-25)21-10-9-19-6-2-3-7-20(19)16-21/h2-8,11,21H,9-10,12-17H2,1H3
• InChIKey: DNTVGICHWJVHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 3-methyl-1-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]methyl}imidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4174846
• LogD (pH = 7.4): 1.2464315
• Log P: 2.9618173
• 摩尔折射率: 111.7964 cm^3
• 极化性: 43.390152 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.07
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 3