2-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile

• ChemBase编号: 401789
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(Cc2c(C#N)cccc2)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C19H27N3O/c20-13-17-7-2-3-8-18(17)14-22-11-6-12-23-19(16-22)15-21-9-4-1-5-10-21/h2-3,7-8,19H,1,4-6,9-12,14-16H2
• InChIKey: CHCXUNRXIYPKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile
• 别名: 2-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.15461
• LogD (pH = 7.4): 0.8057847
• Log P: 2.5409758
• 摩尔折射率: 94.0935 cm^3
• 极化性: 36.55461 Å^3
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.44
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 4