1-(azocan-1-yl)-3-[2-methoxy-5-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 554313
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(ncccc1C)CN(Cc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C26H39N3O3/c1-21-10-9-13-27-24(21)19-28(2)17-22-11-12-25(31-3)26(16-22)32-20-23(30)18-29-14-7-5-4-6-8-15-29/h9-13,16,23,30H,4-8,14-15,17-20H2,1-3H3
• InChIKey: XUXZGMLOBODKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({methyl[(3-methyl-2-pyridinyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0716319
• LogD (pH = 7.4): 1.6874596
• Log P: 3.828807
• 摩尔折射率: 129.8274 cm^3
• 极化性: 50.869553 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.07
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9