4-(benzylamino)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)butan-1-one

• ChemBase编号: 406070
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)CCCNCc2ccccc2)CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)C(=O)CCCNCc1ccccc1
• InChI: InChI=1S/C17H27N3O2/c1-19-10-11-20(14-16(21)13-19)17(22)8-5-9-18-12-15-6-3-2-4-7-15/h2-4,6-7,16,18,21H,5,8-14H2,1H3
• InChIKey: FZTHOKXTTLZSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzylamino)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)butan-1-one
• IUPAC传统名: 4-(benzylamino)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)butan-1-one
• 别名: 1-[4-(benzylamino)butanoyl]-4-methyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.49789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.920355
• LogD (pH = 7.4): -2.3402028
• Log P: 0.39244604
• 摩尔折射率: 88.4732 cm^3
• 极化性: 34.735336 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.16
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6