4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 701970
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: N#Cc1ccc(CN2CCN(Cc3cnccc3)CCC2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H22N4/c20-13-17-4-6-18(7-5-17)15-22-9-2-10-23(12-11-22)16-19-3-1-8-21-14-19/h1,3-8,14H,2,9-12,15-16H2
• InChIKey: HIHJKCKSUONKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• 别名: 4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9271115
• LogD (pH = 7.4): 0.82166994
• Log P: 2.1846187
• 摩尔折射率: 93.6935 cm^3
• 极化性: 36.095745 Å^3
• 极化表面积: 43.16 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: 1.1
• LOG S: -0.33
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4