1-(3-chloro-4-methylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}piperidine

• ChemBase编号: 625883
• 分子式: C18H23ClN4
• 平均质量: 330.85502
• 单一同位素质量: 330.16112444
• SMILES: c12n(cnc2)CCN(C1)C1CCN(c2cc(c(cc2)C)Cl)CC1
• Canonical SMILES: Cc1ccc(cc1Cl)N1CCC(CC1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C18H23ClN4/c1-14-2-3-16(10-18(14)19)21-6-4-15(5-7-21)22-8-9-23-13-20-11-17(23)12-22/h2-3,10-11,13,15H,4-9,12H2,1H3
• InChIKey: VFRPCQIRDYDCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}piperidine
• IUPAC传统名: 1-(3-chloro-4-methylphenyl)-4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}piperidine
• 别名: 7-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0962044
• LogD (pH = 7.4): 2.483533
• Log P: 2.8037171
• 摩尔折射率: 96.1563 cm^3
• 极化性: 36.219196 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.0
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 2