1-(4-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 478884
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C16H25N3O4/c1-12-16(22)14(13(10-20)8-17-12)9-18-4-3-5-19(7-6-18)15(21)11-23-2/h8,20,22H,3-7,9-11H2,1-2H3
• InChIKey: NERVMVOJUIJASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 5-(hydroxymethyl)-4-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.311109
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5143802
• LogD (pH = 7.4): -1.8317474
• Log P: -1.6555204
• 摩尔折射率: 87.4722 cm^3
• 极化性: 33.564705 Å^3
• 极化表面积: 86.13 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: 2
• Log P: -0.8
• LOG S: -2.19
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 5