2-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 325552
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2CCN(C3CC4(OCC3)CCOCC4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H26N4O2/c20-15-16-2-1-6-21-18(16)23-9-7-22(8-10-23)17-3-11-25-19(14-17)4-12-24-13-5-19/h1-2,6,17H,3-5,7-14H2
• InChIKey: VXNMDMFVCBEMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-[4-(1,9-dioxaspiro[5.5]undec-4-yl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6769232
• LogD (pH = 7.4): 0.096473925
• Log P: 1.0074315
• 摩尔折射率: 97.2555 cm^3
• 极化性: 37.073032 Å^3
• 极化表面积: 61.62 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: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.46
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 2