4-(2-methoxyphenoxy)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine

• ChemBase编号: 634604
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1n2c(cc1CN1CCC(Oc3c(OC)cccc3)CC1)CNCC2
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H26N4O2/c1-24-18-4-2-3-5-19(18)25-17-6-9-22(10-7-17)14-15-12-16-13-20-8-11-23(16)21-15/h2-5,12,17,20H,6-11,13-14H2,1H3
• InChIKey: KIOFGMBMMKXAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: 2-{[4-(2-methoxyphenoxy)-1-piperidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1499457
• LogD (pH = 7.4): 0.7048424
• Log P: 1.2253395
• 摩尔折射率: 108.5858 cm^3
• 极化性: 38.008675 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.42
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5