4-[(dimethylamino)methyl]-1-(5-methylpyridine-3-carbonyl)azepan-4-ol

• ChemBase编号: 716705
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(c1cc(cnc1)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cncc(c1)C)C
• InChI: InChI=1S/C16H25N3O2/c1-13-9-14(11-17-10-13)15(20)19-7-4-5-16(21,6-8-19)12-18(2)3/h9-11,21H,4-8,12H2,1-3H3
• InChIKey: ZCASXLGGUQCBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(5-methylpyridine-3-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5-methylpyridine-3-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(5-methyl-3-pyridinyl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9456468
• LogD (pH = 7.4): -1.4221913
• Log P: 0.3448227
• 摩尔折射率: 84.0917 cm^3
• 极化性: 32.020924 Å^3
• 极化表面积: 56.67 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: 1
• Log P: -0.49
• LOG S: -2.22
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3