1-[2-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenoxy)ethyl]-3-methylpiperidine

• ChemBase编号: 543359
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12n(cnc2)CCN(C1)Cc1c(OCCN2CC(CCC2)C)cccc1
• Canonical SMILES: CC1CCCN(C1)CCOc1ccccc1CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C21H30N4O/c1-18-5-4-8-23(14-18)11-12-26-21-7-3-2-6-19(21)15-24-9-10-25-17-22-13-20(25)16-24/h2-3,6-7,13,17-18H,4-5,8-12,14-16H2,1H3
• InChIKey: GLODTYQRRWOTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenoxy)ethyl]-3-methylpiperidine
• IUPAC传统名: 1-[2-(2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenoxy)ethyl]-3-methylpiperidine
• 别名: 7-{2-[2-(3-methylpiperidin-1-yl)ethoxy]benzyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

Provided by Chembridge

• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.7

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3940257
• LogD (pH = 7.4): 0.8695586
• Log P: 2.5691102
• 摩尔折射率: 106.0692 cm^3
• 极化性: 41.030617 Å^3
• 极化表面积: 33.53 Å^2