2-hydroxy-4-methyl-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pentan-1-one

• ChemBase编号: 572928
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)C(CC(C)C)O
• Canonical SMILES: CC(CC(C(=O)N1CCCN(CC1)c1ccnc(c1)C)O)C
• InChI: InChI=1S/C17H27N3O2/c1-13(2)11-16(21)17(22)20-8-4-7-19(9-10-20)15-5-6-18-14(3)12-15/h5-6,12-13,16,21H,4,7-11H2,1-3H3
• InChIKey: XFNKKJRJKROQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pentan-1-one
• IUPAC传统名: 2-hydroxy-4-methyl-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pentan-1-one
• 别名: 4-methyl-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-1-oxo-2-pentanol

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.31334913
• LogD (pH = 7.4): -0.11840169
• Log P: 1.1345874
• 摩尔折射率: 87.9776 cm^3
• 极化性: 33.687553 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.163892
• 质子受体: 4