[4-({methyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 823070
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(n(cnc1)C)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cncn1C)C
• InChI: InChI=1S/C13H23N3O2/c1-15(8-12-7-14-11-16(12)2)9-13(10-17)3-5-18-6-4-13/h7,11,17H,3-6,8-10H2,1-2H3
• InChIKey: QTKPTLKILNNLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({methyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({methyl[(3-methylimidazol-4-yl)methyl]amino}methyl)oxan-4-yl]methanol
• 别名: [4-({methyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}methyl)tetrahydro-2H-pyran-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.063409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8460767
• LogD (pH = 7.4): -1.2899601
• Log P: -0.5411337
• 摩尔折射率: 71.796 cm^3
• 极化性: 27.589678 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: 0.6
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5