3-[(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)methyl]benzonitrile

• ChemBase编号: 462908
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H29N3O2/c22-16-18-2-1-3-19(14-18)17-23-7-9-24(10-8-23)20-4-11-26-21(15-20)5-12-25-13-6-21/h1-3,14,20H,4-13,15,17H2
• InChIKey: XPDQEEXVZQBLQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7510073
• LogD (pH = 7.4): -0.17031652
• Log P: 1.4639993
• 摩尔折射率: 103.213 cm^3
• 极化性: 40.188972 Å^3
• 极化表面积: 48.73 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.66
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 3