N-(6-chloropyridin-3-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide

• ChemBase编号: 774677
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1cnc(Cl)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Nc1ccc(nc1)Cl)C
• InChI: InChI=1S/C15H23ClN4O2/c1-19(2)11-15(22)6-3-8-20(9-7-15)14(21)18-12-4-5-13(16)17-10-12/h4-5,10,22H,3,6-9,11H2,1-2H3,(H,18,21)
• InChIKey: OYBJESRHAHNYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
• 别名: N-(6-chloro-3-pyridinyl)-4-[(dimethylamino)methyl]-4-hydroxy-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.117732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5664287
• LogD (pH = 7.4): -1.0576731
• Log P: 0.7091477
• 摩尔折射率: 89.3779 cm^3
• 极化性: 33.560776 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 0.71
• LOG S: -2.19
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3