3-[(4-cyclopentanecarbonyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile

• ChemBase编号: 494790
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)C2CCCC2)CC(CN(Cc2cc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC(C1)O)C(=O)C1CCCC1
• InChI: InChI=1S/C19H25N3O2/c20-11-15-4-3-5-16(10-15)12-21-8-9-22(14-18(23)13-21)19(24)17-6-1-2-7-17/h3-5,10,17-18,23H,1-2,6-9,12-14H2
• InChIKey: WDKGYELLXRCISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopentanecarbonyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile
• IUPAC传统名: 3-[(4-cyclopentanecarbonyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile
• 别名: 3-{[4-(cyclopentylcarbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.496643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3890156
• LogD (pH = 7.4): 1.7422241
• Log P: 1.8833513
• 摩尔折射率: 93.2073 cm^3
• 极化性: 36.149746 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.13
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3