1-{6-hydroxy-4-[(3-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 763604
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(=O)C)CC(CN(Cc2ncccc2C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ncccc1C
• InChI: InChI=1S/C14H21N3O2/c1-11-4-3-5-15-14(11)10-16-6-7-17(12(2)18)9-13(19)8-16/h3-5,13,19H,6-10H2,1-2H3
• InChIKey: XFOCSXWWKRIEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[(3-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[(3-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4050756
• LogD (pH = 7.4): -0.3299596
• Log P: -0.26445758
• 摩尔折射率: 73.2466 cm^3
• 极化性: 28.553755 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -0.74
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2