4-{[4-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 864930
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(CC(CN(Cc2ccc(C#N)cc2)CC1)O)C(CO)CO
• Canonical SMILES: OCC(N1CCN(CC(C1)O)Cc1ccc(cc1)C#N)CO
• InChI: InChI=1S/C16H23N3O3/c17-7-13-1-3-14(4-2-13)8-18-5-6-19(10-16(22)9-18)15(11-20)12-21/h1-4,15-16,20-22H,5-6,8-12H2
• InChIKey: RLAKIPMJVUYSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[4-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzonitrile
• 别名: 4-({6-hydroxy-4-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4-diazepan-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.311201
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2200215
• LogD (pH = 7.4): -1.435384
• Log P: -0.33291355
• 摩尔折射率: 84.5897 cm^3
• 极化性: 32.91753 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.21
• LOG S: -0.86
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5